1-[(2-chlorophenyl)methyl]-N-(1-phenylcyclopropyl)-1H-1,2,3-triazole-4-carboxamide

• ChemBase编号: 727620
• 分子式: C19H17ClN4O
• 平均质量: 352.81748
• 单一同位素质量: 352.10908886
• SMILES: c1(nnn(c1)Cc1c(Cl)cccc1)C(=O)NC1(CC1)c1ccccc1
• Canonical SMILES: O=C(c1nnn(c1)Cc1ccccc1Cl)NC1(CC1)c1ccccc1
• InChI: InChI=1S/C19H17ClN4O/c20-16-9-5-4-6-14(16)12-24-13-17(22-23-24)18(25)21-19(10-11-19)15-7-2-1-3-8-15/h1-9,13H,10-12H2,(H,21,25)
• InChIKey: UZZVMGJOMAWLOQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(2-chlorophenyl)methyl]-N-(1-phenylcyclopropyl)-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: 1-[(2-chlorophenyl)methyl]-N-(1-phenylcyclopropyl)-1,2,3-triazole-4-carboxamide
• 别名: 1-(2-chlorobenzyl)-N-(1-phenylcyclopropyl)-1H-1,2,3-triazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 11.803468
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.9227207
• LogD (pH = 7.4): 3.9227057
• Log P: 3.922721
• 摩尔折射率: 108.0523 cm^3
• 极化性: 36.718594 Å^3
• 极化表面积: 59.81 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: 4
• 质子供体: 1
• Log P: 3.51
• LOG S: -5.34
• 极化表面积: 59.81 Å^2
• 可自由旋转的化学键: 5