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

• ChemBase编号: 632184
• 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)NCc1n(ccn1)CCC)c2)N1C[C@H](CC1)O
• Canonical SMILES: CCCn1ccnc1CNC(=O)c1ccc2c(c1)nc(n2C)N1CC[C@@H](C1)O
• InChI: InChI=1S/C20H26N6O2/c1-3-8-25-10-7-21-18(25)12-22-19(28)14-4-5-17-16(11-14)23-20(24(17)2)26-9-6-15(27)13-26/h4-5,7,10-11,15,27H,3,6,8-9,12-13H2,1-2H3,(H,22,28)/t15-/m0/s1
• InChIKey: IAVDYXMHUIBKBF-HNNXBMFYSA-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-imidazol-2-yl)methyl]-1H-1,3-benzodiazole-5-carboxamide
• IUPAC传统名: 2-[(3S)-3-hydroxypyrrolidin-1-yl]-1-methyl-N-[(1-propylimidazol-2-yl)methyl]-1,3-benzodiazole-5-carboxamide
• 别名: 2-[(3S)-3-hydroxy-1-pyrrolidinyl]-1-methyl-N-[(1-propyl-1H-imidazol-2-yl)methyl]-1H-benzimidazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 14.384555
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.6942062
• LogD (pH = 7.4): 1.3708081
• Log P: 1.3900661
• 摩尔折射率: 107.6648 cm^3
• 极化性: 41.323765 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: 0.56
• LOG S: -2.47
• 极化表面积: 88.21 Å^2
• 可自由旋转的化学键: 6