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

• ChemBase编号: 440253
• 分子式: C18H16ClN7O
• 平均质量: 381.81894
• 单一同位素质量: 381.11048585
• SMILES: c12n(cc(n1)CCNC(=O)c1nnn(c1)Cc1c(Cl)cccc1)cccn2
• Canonical SMILES: O=C(c1nnn(c1)Cc1ccccc1Cl)NCCc1cn2c(n1)nccc2
• InChI: InChI=1S/C18H16ClN7O/c19-15-5-2-1-4-13(15)10-26-12-16(23-24-26)17(27)20-8-6-14-11-25-9-3-7-21-18(25)22-14/h1-5,7,9,11-12H,6,8,10H2,(H,20,27)
• InChIKey: WDSUVMQFRSFYMW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.717813
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.6836787
• LogD (pH = 7.4): 1.6858746
• Log P: 1.6859213
• 摩尔折射率: 113.8603 cm^3
• 极化性: 37.739773 Å^3
• 极化表面积: 90.0 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: 7
• 质子供体: 1
• Log P: 1.02
• LOG S: -5.09
• 极化表面积: 90.0 Å^2
• 可自由旋转的化学键: 6