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

• ChemBase编号: 448376
• 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)NCc1cn(nc1)CCC)c2)N1C[C@H](CC1)O
• Canonical SMILES: CCCn1ncc(c1)CNC(=O)c1ccc2c(c1)nc(n2C)N1CC[C@@H](C1)O
• InChI: InChI=1S/C20H26N6O2/c1-3-7-26-12-14(11-22-26)10-21-19(28)15-4-5-18-17(9-15)23-20(24(18)2)25-8-6-16(27)13-25/h4-5,9,11-12,16,27H,3,6-8,10,13H2,1-2H3,(H,21,28)/t16-/m0/s1
• InChIKey: RHFDHQLIEPGNCY-INIZCTEOSA-N

名称和登记号

名称

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

理论计算性质

JChem

• LogD (pH = 5.5): 1.4793754
• LogD (pH = 7.4): 1.6370804
• Log P: 1.6395537
• 摩尔折射率: 119.3897 cm^3
• 极化性: 41.316334 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
• Acid pKa: 14.356095
• 质子受体: 5
• 质子供体: 2

Provided by Chembridge

• Log P: 0.81
• LOG S: -2.68
• 极化表面积: 88.21 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 4
• 质子供体: 2