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

• ChemBase编号: 771243
• 分子式: C21H21ClN4O
• 平均质量: 380.87064
• 单一同位素质量: 380.14038899
• SMILES: c1(nnn(c1)Cc1ccc(Cl)cc1)C(=O)N(CC1CC1)Cc1ccccc1
• Canonical SMILES: Clc1ccc(cc1)Cn1nnc(c1)C(=O)N(Cc1ccccc1)CC1CC1
• InChI: InChI=1S/C21H21ClN4O/c22-19-10-8-18(9-11-19)14-26-15-20(23-24-26)21(27)25(13-17-6-7-17)12-16-4-2-1-3-5-16/h1-5,8-11,15,17H,6-7,12-14H2
• InChIKey: GPQQVNFVDRNBGL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-benzyl-1-[(4-chlorophenyl)methyl]-N-(cyclopropylmethyl)-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: N-benzyl-1-[(4-chlorophenyl)methyl]-N-(cyclopropylmethyl)-1,2,3-triazole-4-carboxamide
• 别名: N-benzyl-1-(4-chlorobenzyl)-N-(cyclopropylmethyl)-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): 4.537641
• LogD (pH = 7.4): 4.537641
• Log P: 4.537641
• 摩尔折射率: 117.7902 cm^3
• 极化性: 40.391098 Å^3
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 4.03
• LOG S: -4.79
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 7