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

• ChemBase编号: 458882
• 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)NCCCn1ncnc1)c2)N1C[C@H](CC1)O
• Canonical SMILES: O[C@H]1CCN(C1)c1nc2c(n1C)ccc(c2)C(=O)NCCCn1cncn1
• InChI: InChI=1S/C18H23N7O2/c1-23-16-4-3-13(17(27)20-6-2-7-25-12-19-11-21-25)9-15(16)22-18(23)24-8-5-14(26)10-24/h3-4,9,11-12,14,26H,2,5-8,10H2,1H3,(H,20,27)/t14-/m0/s1
• InChIKey: CZNRWEWTAHEZIC-AWEZNQCLSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.442811
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.04952259
• LogD (pH = 7.4): 0.20841624
• Log P: 0.21091117
• 摩尔折射率: 113.633 cm^3
• 极化性: 38.69317 Å^3
• 极化表面积: 101.1 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: 5
• 质子供体: 2
• Log P: -0.85
• LOG S: -2.48
• 极化表面积: 101.1 Å^2
• 可自由旋转的化学键: 6