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

• ChemBase编号: 367217
• 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([nH]nc1C)C)c2)N1C[C@H](CC1)O
• Canonical SMILES: O[C@H]1CCN(C1)c1nc2c(n1C)ccc(c2)C(=O)NCc1c(C)n[nH]c1C
• InChI: InChI=1S/C19H24N6O2/c1-11-15(12(2)23-22-11)9-20-18(27)13-4-5-17-16(8-13)21-19(24(17)3)25-7-6-14(26)10-25/h4-5,8,14,26H,6-7,9-10H2,1-3H3,(H,20,27)(H,22,23)/t14-/m0/s1
• InChIKey: QQZZCNLJUKLZFP-AWEZNQCLSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3,5-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-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-2-[(3S)-3-hydroxypyrrolidin-1-yl]-1-methyl-1,3-benzodiazole-5-carboxamide
• 别名: N-[(3,5-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: 14.488493
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 0.8045522
• LogD (pH = 7.4): 0.96497077
• Log P: 0.96747875
• 摩尔折射率: 104.6423 cm^3
• 极化性: 39.39986 Å^3
• 极化表面积: 99.07 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: 3
• Log P: 0.81
• LOG S: -2.58
• 极化表面积: 99.07 Å^2
• 可自由旋转的化学键: 4