2-(2-chlorophenyl)-3-methyl-N-[3-(1H-1,2,3-triazol-1-yl)propyl]-3H-imidazo[4,5-b]pyridine-6-carboxamide

• ChemBase编号: 731487
• 分子式: C19H18ClN7O
• 平均质量: 395.84552
• 单一同位素质量: 395.12613591
• SMILES: c1(n(c2c(n1)cc(C(=O)NCCCn1nncc1)cn2)C)c1c(Cl)cccc1
• Canonical SMILES: O=C(c1cnc2c(c1)nc(n2C)c1ccccc1Cl)NCCCn1nncc1
• InChI: InChI=1S/C19H18ClN7O/c1-26-17(14-5-2-3-6-15(14)20)24-16-11-13(12-22-18(16)26)19(28)21-7-4-9-27-10-8-23-25-27/h2-3,5-6,8,10-12H,4,7,9H2,1H3,(H,21,28)
• InChIKey: NXZFHEXCGBLDLR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-chlorophenyl)-3-methyl-N-[3-(1H-1,2,3-triazol-1-yl)propyl]-3H-imidazo[4,5-b]pyridine-6-carboxamide
• IUPAC传统名: 2-(2-chlorophenyl)-3-methyl-N-[3-(1,2,3-triazol-1-yl)propyl]imidazo[4,5-b]pyridine-6-carboxamide
• 别名: 2-(2-chlorophenyl)-3-methyl-N-[3-(1H-1,2,3-triazol-1-yl)propyl]-3H-imidazo[4,5-b]pyridine-6-carboxamide

理论计算性质

JChem

• Acid pKa: 14.417439
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.2447004
• LogD (pH = 7.4): 2.244765
• Log P: 2.2447658
• 摩尔折射率: 127.7572 cm^3
• 极化性: 40.89737 Å^3
• 极化表面积: 90.52 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: 1
• Log P: 1.67
• LOG S: -4.21
• 极化表面积: 90.52 Å^2
• 可自由旋转的化学键: 6