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

• ChemBase编号: 590629
• 分子式: C18H22N6O2
• 平均质量: 354.40628
• 单一同位素质量: 354.18042397
• SMILES: c1(nc2c(n1C)ccc(C(=O)NCCc1nc[nH]c1)c2)N1C[C@H](CC1)O
• Canonical SMILES: O[C@H]1CCN(C1)c1nc2c(n1C)ccc(c2)C(=O)NCCc1c[nH]cn1
• InChI: InChI=1S/C18H22N6O2/c1-23-16-3-2-12(17(26)20-6-4-13-9-19-11-21-13)8-15(16)22-18(23)24-7-5-14(25)10-24/h2-3,8-9,11,14,25H,4-7,10H2,1H3,(H,19,21)(H,20,26)/t14-/m0/s1
• InChIKey: WBJDGAWUNPTKRL-AWEZNQCLSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.082444
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -0.4178009
• LogD (pH = 7.4): 0.47786075
• Log P: 0.53237784
• 摩尔折射率: 98.3457 cm^3
• 极化性: 37.72655 Å^3
• 极化表面积: 99.07 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: -0.66
• LOG S: -2.53
• 极化表面积: 99.07 Å^2
• 可自由旋转的化学键: 5