2-(1-methyl-1H-1,3-benzodiazol-2-yl)-N-{2-methyl-[1,2,4]triazolo[1,5-a]pyridin-8-yl}pyrrolidine-1-carboxamide

• ChemBase编号: 641091
• 分子式: C20H21N7O
• 平均质量: 375.42704
• 单一同位素质量: 375.18075833
• SMILES: c1(nc2c(n1C)cccc2)C1N(C(=O)Nc2c3n(nc(n3)C)ccc2)CCC1
• Canonical SMILES: Cc1nn2c(n1)c(ccc2)NC(=O)N1CCCC1c1nc2c(n1C)cccc2
• InChI: InChI=1S/C20H21N7O/c1-13-21-18-15(8-5-12-27(18)24-13)23-20(28)26-11-6-10-17(26)19-22-14-7-3-4-9-16(14)25(19)2/h3-5,7-9,12,17H,6,10-11H2,1-2H3,(H,23,28)
• InChIKey: FWIUIZKLZYVQCO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(1-methyl-1H-1,3-benzodiazol-2-yl)-N-{2-methyl-[1,2,4]triazolo[1,5-a]pyridin-8-yl}pyrrolidine-1-carboxamide
• IUPAC传统名: 2-(1-methyl-1,3-benzodiazol-2-yl)-N-{2-methyl-[1,2,4]triazolo[1,5-a]pyridin-8-yl}pyrrolidine-1-carboxamide
• 别名: 2-(1-methyl-1H-benzimidazol-2-yl)-N-(2-methyl[1,2,4]triazolo[1,5-a]pyridin-8-yl)pyrrolidine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 11.075505
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.2485273
• LogD (pH = 7.4): 3.3274689
• Log P: 3.3286715
• 摩尔折射率: 117.7423 cm^3
• 极化性: 40.638184 Å^3
• 极化表面积: 80.35 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.4
• LOG S: -4.24
• 极化表面积: 80.35 Å^2
• 可自由旋转的化学键: 2