In ZINC since | Heavy atoms | Benign functionality |
---|---|---|
November 16th, 2009 | 16 | Yes |
Popular Name: (2R)-2-[(3,5-dimethyl-1H-pyrazol-4-yl)methylamino]-N,N-dimethyl-propanamide (2R)-2-[(3,5-dimethyl-1H-pyrazol…
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) | -0.51 | 2.75 | -45.01 | 3 | 5 | 1 | 66 | 225.316 | 4 | ↓ |
Hi High (pH 8-9.5) | -0.51 | 1.52 | -12.17 | 2 | 5 | 0 | 61 | 224.308 | 4 | ↓ |
Popular Name: 1-[(2S)-2-[(3,5-dimethyl-1H-pyrazol-4-yl)methylamino]propyl]pyrrolidin-2-one 1-[(2S)-2-[(3,5-dimethyl-1H-pyra…
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 | 4.84 | -45.32 | 3 | 5 | 1 | 66 | 251.354 | 5 | ↓ |
Hi High (pH 8-9.5) | 0.33 | 3.72 | -10.77 | 2 | 5 | 0 | 61 | 250.346 | 5 | ↓ |
Popular Name: 1-[(2R)-2-[(3,5-dimethyl-1H-pyrazol-4-yl)methylamino]propyl]pyrrolidin-2-one 1-[(2R)-2-[(3,5-dimethyl-1H-pyra…
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 | 4.75 | -40.41 | 3 | 5 | 1 | 66 | 251.354 | 5 | ↓ |
Hi High (pH 8-9.5) | 0.33 | 3.45 | -13.26 | 2 | 5 | 0 | 61 | 250.346 | 5 | ↓ |
Popular Name: (2S)-2-[(3,5-dimethyl-1H-pyrazol-4-yl)methylamino]-1-(1-piperidyl)propan-1-one (2S)-2-[(3,5-dimethyl-1H-pyrazol…
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) | 0.84 | 4.74 | -44.99 | 3 | 5 | 1 | 66 | 265.381 | 4 | ↓ |
Hi High (pH 8-9.5) | 0.84 | 3.57 | -12.58 | 2 | 5 | 0 | 61 | 264.373 | 4 | ↓ |
Popular Name: (2R)-2-[(3,5-dimethyl-1H-pyrazol-4-yl)methylamino]-1-(1-piperidyl)propan-1-one (2R)-2-[(3,5-dimethyl-1H-pyrazol…
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) | 0.84 | 4.76 | -45.11 | 3 | 5 | 1 | 66 | 265.381 | 4 | ↓ |
Hi High (pH 8-9.5) | 0.84 | 3.56 | -11.46 | 2 | 5 | 0 | 61 | 264.373 | 4 | ↓ |
Popular Name: (2S)-2-[(3-methyl-1H-pyrazol-4-yl)methylamino]-1-(1-piperidyl)propan-1-one (2S)-2-[(3-methyl-1H-pyrazol-4-y…
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) | 0.62 | 4.26 | -45.83 | 3 | 5 | 1 | 66 | 251.354 | 4 | ↓ |
Mid Mid (pH 6-8) | 0.62 | 4.29 | -44.04 | 3 | 5 | 1 | 66 | 251.354 | 4 | ↓ |
Mid Mid (pH 6-8) | 0.62 | 3.09 | -12.26 | 2 | 5 | 0 | 61 | 250.346 | 4 | ↓ |
Popular Name: (2R)-2-[(3-methyl-1H-pyrazol-4-yl)methylamino]-1-(1-piperidyl)propan-1-one (2R)-2-[(3-methyl-1H-pyrazol-4-y…
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) | 0.62 | 4.28 | -45.41 | 3 | 5 | 1 | 66 | 251.354 | 4 | ↓ |
Mid Mid (pH 6-8) | 0.62 | 4.32 | -44.2 | 3 | 5 | 1 | 66 | 251.354 | 4 | ↓ |
Mid Mid (pH 6-8) | 0.62 | 3.08 | -11.63 | 2 | 5 | 0 | 61 | 250.346 | 4 | ↓ |