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

• ChemBase编号: 673293
• 分子式: C19H17ClN6O
• 平均质量: 380.83088
• 单一同位素质量: 380.11523687
• SMILES: c1(nnn(c1)Cc1c(Cl)cccc1)C(=O)NCCc1nc2n(c1)cccc2
• Canonical SMILES: O=C(c1nnn(c1)Cc1ccccc1Cl)NCCc1nc2n(c1)cccc2
• InChI: InChI=1S/C19H17ClN6O/c20-16-6-2-1-5-14(16)11-26-13-17(23-24-26)19(27)21-9-8-15-12-25-10-4-3-7-18(25)22-15/h1-7,10,12-13H,8-9,11H2,(H,21,27)
• InChIKey: AMEYBPNLDAGSGK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.717814
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.9097593
• LogD (pH = 7.4): 2.6117132
• Log P: 2.638176
• 摩尔折射率: 115.0071 cm^3
• 极化性: 38.588478 Å^3
• 极化表面积: 77.11 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: 6
• 质子供体: 1
• Log P: 2.13
• LOG S: -5.58
• 极化表面积: 77.11 Å^2
• 可自由旋转的化学键: 6