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

• ChemBase编号: 606657
• 分子式: C18H23N7O2
• 平均质量: 369.42092
• 单一同位素质量: 369.19132301
• SMILES: c1(nc2c(n1C)ccc(C(=O)NCCc1ncnn1C)c2)N1C[C@H](CC1)O
• Canonical SMILES: O[C@H]1CCN(C1)c1nc2c(n1C)ccc(c2)C(=O)NCCc1ncnn1C
• InChI: InChI=1S/C18H23N7O2/c1-23-15-4-3-12(17(27)19-7-5-16-20-11-21-24(16)2)9-14(15)22-18(23)25-8-6-13(26)10-25/h3-4,9,11,13,26H,5-8,10H2,1-2H3,(H,19,27)/t13-/m0/s1
• InChIKey: ZBIQHMUMDWPXEK-ZDUSSCGKSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.439736
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.22270884
• LogD (pH = 7.4): 0.38139108
• Log P: 0.38388285
• 摩尔折射率: 113.3176 cm^3
• 极化性: 38.613895 Å^3
• 极化表面积: 101.1 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: 5
• 质子供体: 2
• Log P: -0.81
• LOG S: -2.51
• 极化表面积: 101.1 Å^2
• 可自由旋转的化学键: 5