N-[4-(1H-1,3-benzodiazol-2-yl)phenyl]-1-[(1-methyl-1H-pyrazol-4-yl)methyl]pyrrolidine-2-carboxamide

• ChemBase编号: 437393
• 分子式: C23H24N6O
• 平均质量: 400.47626
• 单一同位素质量: 400.20115942
• SMILES: c1(nc2c([nH]1)cccc2)c1ccc(NC(=O)C2N(Cc3cn(nc3)C)CCC2)cc1
• Canonical SMILES: Cn1ncc(c1)CN1CCCC1C(=O)Nc1ccc(cc1)c1nc2c([nH]1)cccc2
• InChI: InChI=1S/C23H24N6O/c1-28-14-16(13-24-28)15-29-12-4-7-21(29)23(30)25-18-10-8-17(9-11-18)22-26-19-5-2-3-6-20(19)27-22/h2-3,5-6,8-11,13-14,21H,4,7,12,15H2,1H3,(H,25,30)(H,26,27)
• InChIKey: QOCPBTGGMCEXLH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[4-(1H-1,3-benzodiazol-2-yl)phenyl]-1-[(1-methyl-1H-pyrazol-4-yl)methyl]pyrrolidine-2-carboxamide
• IUPAC传统名: N-[4-(1H-1,3-benzodiazol-2-yl)phenyl]-1-[(1-methylpyrazol-4-yl)methyl]pyrrolidine-2-carboxamide
• 别名: N-[4-(1H-benzimidazol-2-yl)phenyl]-1-[(1-methyl-1H-pyrazol-4-yl)methyl]prolinamide

理论计算性质

JChem

• Acid pKa: 11.509898
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.6181943
• LogD (pH = 7.4): 3.0631206
• Log P: 3.1835701
• 摩尔折射率: 139.1644 cm^3
• 极化性: 46.13795 Å^3
• 极化表面积: 78.84 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 3.37
• LOG S: -4.86
• 极化表面积: 78.84 Å^2
• 可自由旋转的化学键: 5