N-[(1,5-dimethyl-1H-pyrazol-4-yl)methyl]-2-[(3S)-3-hydroxypyrrolidin-1-yl]-1-methyl-1H-1,3-benzodiazole-5-carboxamide

• ChemBase ID: 514089
• Molecular Formular: C19H24N6O2
• Molecular Mass: 368.43286
• Monoisotopic Mass: 368.19607404
• SMILES: c1(nc2c(n1C)ccc(C(=O)NCc1c(n(nc1)C)C)c2)N1C[C@H](CC1)O
• Canonical SMILES: O[C@H]1CCN(C1)c1nc2c(n1C)ccc(c2)C(=O)NCc1cnn(c1C)C
• InChI: InChI=1S/C19H24N6O2/c1-12-14(10-21-24(12)3)9-20-18(27)13-4-5-17-16(8-13)22-19(23(17)2)25-7-6-15(26)11-25/h4-5,8,10,15,26H,6-7,9,11H2,1-3H3,(H,20,27)/t15-/m0/s1
• InChIKey: MBQSRVWDNMBLEW-HNNXBMFYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(1,5-dimethyl-1H-pyrazol-4-yl)methyl]-2-[(3S)-3-hydroxypyrrolidin-1-yl]-1-methyl-1H-1,3-benzodiazole-5-carboxamide
• IUPAC Traditional name: N-[(1,5-dimethylpyrazol-4-yl)methyl]-2-[(3S)-3-hydroxypyrrolidin-1-yl]-1-methyl-1,3-benzodiazole-5-carboxamide
• Synonyms: N-[(1,5-dimethyl-1H-pyrazol-4-yl)methyl]-2-[(3S)-3-hydroxy-1-pyrrolidinyl]-1-methyl-1H-benzimidazole-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.366072
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.7994437
• LogD (pH = 7.4): 0.9573093
• Log P: 0.9597846
• Molar Refractivity: 115.2668 cm^3
• Polarizability: 39.39937 Å^3
• Polar Surface Area: 88.21 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.2
• LOG S: -3.37
• Polar Surface Area: 88.21 Å^2
• Rotatable Bonds: 4