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

• ChemBase编号: 771377
• 分子式: C20H26N6O2
• 平均质量: 382.45944
• 单一同位素质量: 382.2117241
• SMILES: c1(nc2c(n1C)ccc(C(=O)NCCCc1cn(nc1)C)c2)N1C[C@H](CC1)O
• Canonical SMILES: O[C@H]1CCN(C1)c1nc2c(n1C)ccc(c2)C(=O)NCCCc1cnn(c1)C
• InChI: InChI=1S/C20H26N6O2/c1-24-12-14(11-22-24)4-3-8-21-19(28)15-5-6-18-17(10-15)23-20(25(18)2)26-9-7-16(27)13-26/h5-6,10-12,16,27H,3-4,7-9,13H2,1-2H3,(H,21,28)/t16-/m0/s1
• InChIKey: LTSQXAZDBGOJMN-INIZCTEOSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.443202
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.3321972
• LogD (pH = 7.4): 1.4909599
• Log P: 1.4934531
• 摩尔折射率: 119.4731 cm^3
• 极化性: 41.318428 Å^3
• 极化表面积: 88.21 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.28
• LOG S: -3.54
• 极化表面积: 88.21 Å^2
• 可自由旋转的化学键: 6