1-[(2-chlorophenyl)methyl]-N-{imidazo[1,2-a]pyridin-3-ylmethyl}-1H-1,2,3-triazole-4-carboxamide

• ChemBase编号: 392394
• 分子式: C18H15ClN6O
• 平均质量: 366.8043
• 单一同位素质量: 366.09958681
• SMILES: c1(nnn(c1)Cc1c(Cl)cccc1)C(=O)NCc1n2c(nc1)cccc2
• Canonical SMILES: O=C(c1nnn(c1)Cc1ccccc1Cl)NCc1cnc2n1cccc2
• InChI: InChI=1S/C18H15ClN6O/c19-15-6-2-1-5-13(15)11-24-12-16(22-23-24)18(26)21-10-14-9-20-17-7-3-4-8-25(14)17/h1-9,12H,10-11H2,(H,21,26)
• InChIKey: MIXPVNKNXNYWSP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(2-chlorophenyl)methyl]-N-{imidazo[1,2-a]pyridin-3-ylmethyl}-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: 1-[(2-chlorophenyl)methyl]-N-{imidazo[1,2-a]pyridin-3-ylmethyl}-1,2,3-triazole-4-carboxamide
• 别名: 1-(2-chlorobenzyl)-N-(imidazo[1,2-a]pyridin-3-ylmethyl)-1H-1,2,3-triazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 11.734128
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.599613
• LogD (pH = 7.4): 2.2139354
• Log P: 2.2396924
• 摩尔折射率: 110.7074 cm^3
• 极化性: 36.75241 Å^3
• 极化表面积: 77.11 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: 6
• 质子供体: 1
• Log P: 2.23
• LOG S: -4.59
• 极化表面积: 77.11 Å^2
• 可自由旋转的化学键: 5