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

• ChemBase编号: 514089
• 分子式: C19H24N6O2
• 平均质量: 368.43286
• 单一同位素质量: 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

名称和登记号

名称

• IUPAC标准名: N-[(1,5-dimethyl-1H-pyrazol-4-yl)methyl]-2-[(3S)-3-hydroxypyrrolidin-1-yl]-1-methyl-1H-1,3-benzodiazole-5-carboxamide
• IUPAC传统名: N-[(1,5-dimethylpyrazol-4-yl)methyl]-2-[(3S)-3-hydroxypyrrolidin-1-yl]-1-methyl-1,3-benzodiazole-5-carboxamide
• 别名: N-[(1,5-dimethyl-1H-pyrazol-4-yl)methyl]-2-[(3S)-3-hydroxy-1-pyrrolidinyl]-1-methyl-1H-benzimidazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 14.366072
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.7994437
• LogD (pH = 7.4): 0.9573093
• Log P: 0.9597846
• 摩尔折射率: 115.2668 cm^3
• 极化性: 39.39937 Å^3
• 极化表面积: 88.21 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.2
• LOG S: -3.37
• 极化表面积: 88.21 Å^2
• 可自由旋转的化学键: 4