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

• ChemBase编号: 851738
• 分子式: C23H25ClN4O
• 平均质量: 408.9238
• 单一同位素质量: 408.17168912
• SMILES: C1(C(C1)(C)C)(CN(C(=O)c1nnn(c1)Cc1ccc(Cl)cc1)C)c1ccccc1
• Canonical SMILES: Clc1ccc(cc1)Cn1nnc(c1)C(=O)N(CC1(CC1(C)C)c1ccccc1)C
• InChI: InChI=1S/C23H25ClN4O/c1-22(2)15-23(22,18-7-5-4-6-8-18)16-27(3)21(29)20-14-28(26-25-20)13-17-9-11-19(24)12-10-17/h4-12,14H,13,15-16H2,1-3H3
• InChIKey: GRZKMRGRJJOGAQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 4.912039
• LogD (pH = 7.4): 4.912039
• Log P: 4.912039
• 摩尔折射率: 126.6944 cm^3
• 极化性: 44.071907 Å^3
• 极化表面积: 51.02 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: 4
• 质子供体: 0
• Log P: 4.7
• LOG S: -5.52
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 6