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Popular Name: 1-(pyridazin-3-yl)-1,4-diazepane 1-(pyridazin-3-yl)-1,4-diazepane

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 0.00 4.06 -48.9 2 4 1 46 179.247 1 ↓
Hi High (pH 8-9.5) 0.00 2.74 -8.24 1 4 0 41 178.239 1 ↓

Analogs

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Popular Name: 3-(4-pyridazin-3-yl-1,4-diazepan-1-yl)propan-1-amine 3-(4-pyridazin-3-yl-1,4-diazepan…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) -0.33 3.2 -50.14 3 5 1 60 236.343 4 ↓
Mid Mid (pH 6-8) -0.33 5 -118.2 4 5 2 61 237.351 4 ↓

Analogs

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Popular Name: 2-(4-pyridazin-3-yl-1,4-diazepan-1-yl)ethanamine 2-(4-pyridazin-3-yl-1,4-diazepan…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) -0.60 2.44 -51.25 3 5 1 60 222.316 3 ↓
Mid Mid (pH 6-8) -0.60 4.22 -128.99 4 5 2 61 223.324 3 ↓
Mid Mid (pH 6-8) -0.60 3.83 -43.04 3 5 1 59 222.316 3 ↓

Analogs

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Popular Name: 4-(4-pyridazin-3-yl-1,4-diazepan-1-yl)butan-1-amine 4-(4-pyridazin-3-yl-1,4-diazepan…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) -0.06 5.79 -109.45 4 5 2 61 251.378 5 ↓
Mid Mid (pH 6-8) -0.06 3.99 -49.25 3 5 1 60 250.37 5 ↓

Analogs

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Popular Name: (2S)-2-methyl-3-(4-pyridazin-3-yl-1,4-diazepan-1-yl)propan-1-amine (2S)-2-methyl-3-(4-pyridazin-3-y…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 0.15 4.19 -48.45 3 5 1 60 250.37 4 ↓
Mid Mid (pH 6-8) 0.15 5.66 -114.86 4 5 2 61 251.378 4 ↓

Analogs

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Popular Name: (2R)-2-methyl-3-(4-pyridazin-3-yl-1,4-diazepan-1-yl)propan-1-amine (2R)-2-methyl-3-(4-pyridazin-3-y…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 0.15 4.21 -48.51 3 5 1 60 250.37 4 ↓
Mid Mid (pH 6-8) 0.15 5.66 -115.16 4 5 2 61 251.378 4 ↓

Analogs

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Popular Name: 5-(4-pyridazin-3-yl-1,4-diazepan-1-yl)pentan-1-amine 5-(4-pyridazin-3-yl-1,4-diazepan…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 0.45 6.57 -103.62 4 5 2 61 265.405 6 ↓
Mid Mid (pH 6-8) 0.45 4.77 -48.45 3 5 1 60 264.397 6 ↓

Analogs

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Popular Name: (3S)-3-(4-pyridazin-3-yl-1,4-diazepan-1-yl)pentan-1-amine (3S)-3-(4-pyridazin-3-yl-1,4-dia…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 0.54 4.5 -49.41 3 5 1 60 264.397 5 ↓
Mid Mid (pH 6-8) 0.54 5.77 -116.65 4 5 2 61 265.405 5 ↓

Analogs

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Popular Name: (3R)-3-(4-pyridazin-3-yl-1,4-diazepan-1-yl)pentan-1-amine (3R)-3-(4-pyridazin-3-yl-1,4-dia…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 0.54 4.43 -48.93 3 5 1 60 264.397 5 ↓
Mid Mid (pH 6-8) 0.54 5.75 -117 4 5 2 61 265.405 5 ↓

Analogs

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Popular Name: 2-ethylsulfonyl-1-[4-(6-methylpyridazin-3-yl)-1,4-diazepan-1-yl]ethanone 2-ethylsulfonyl-1-[4-(6-methylpy…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) -0.06 4.64 -26.07 0 7 0 83 326.422 4 ↓

Analogs

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Popular Name: 2-[isopropyl(methyl)amino]-1-[4-(6-methylpyridazin-3-yl)-1,4-diazepan-1-yl]ethanone 2-[isopropyl(methyl)amino]-1-[4-…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 0.87 8.53 -47.3 1 6 1 54 306.434 4 ↓
Hi High (pH 8-9.5) 0.87 6.31 -14.3 0 6 0 53 305.426 4 ↓

Analogs

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Popular Name: 2-isopropylsulfonyl-1-[4-(6-methylpyridazin-3-yl)-1,4-diazepan-1-yl]ethanone 2-isopropylsulfonyl-1-[4-(6-meth…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 0.31 5.25 -31.1 0 7 0 83 340.449 4 ↓

Analogs

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Popular Name: (2S)-2-methylsulfanyl-1-(4-pyridazin-3-yl-1,4-diazepan-1-yl)propan-1-one (2S)-2-methylsulfanyl-1-(4-pyrid…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 0.81 6.94 -12.86 0 5 0 49 280.397 3 ↓

Analogs

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Popular Name: (2R)-2-methylsulfanyl-1-(4-pyridazin-3-yl-1,4-diazepan-1-yl)propan-1-one (2R)-2-methylsulfanyl-1-(4-pyrid…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 0.81 6.96 -16.43 0 5 0 49 280.397 3 ↓

Analogs

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Popular Name: 2-isobutylsulfonyl-1-(4-pyridazin-3-yl-1,4-diazepan-1-yl)ethanone 2-isobutylsulfonyl-1-(4-pyridazi…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 0.44 5.61 -25.18 0 7 0 83 340.449 5 ↓

Analogs

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Popular Name: (2S)-2-isopropylsulfonyl-1-(4-pyridazin-3-yl-1,4-diazepan-1-yl)propan-1-one (2S)-2-isopropylsulfonyl-1-(4-py…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 0.42 5.08 -24.11 0 7 0 83 340.449 4 ↓

Analogs

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Popular Name: (2R)-2-isopropylsulfonyl-1-(4-pyridazin-3-yl-1,4-diazepan-1-yl)propan-1-one (2R)-2-isopropylsulfonyl-1-(4-py…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 0.42 5.48 -29.37 0 7 0 83 340.449 4 ↓

Parameters Provided:

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filter.purchasability = annotated
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SQL Query Was

SELECT DISTINCT(ci.sub_id_fk) AS sub_id FROM catalog_item AS ci INNER JOIN catalog AS c ON ci.cat_id_fk=c.cat_id INNER JOIN hasring AS hr ON ci.sub_id_fk=hr.sub_id_fk INNER JOIN rings AS r ON hr.rings_fk=r.rings_id  WHERE r.rings_id = 23568 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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