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

• ChemBase编号: 563158
• 分子式: C22H23ClN4O
• 平均质量: 394.89722
• 单一同位素质量: 394.15603906
• SMILES: c1(nnn(c1)Cc1c(Cl)cccc1)C(=O)N(Cc1ccccc1)CC1CCC1
• Canonical SMILES: O=C(c1nnn(c1)Cc1ccccc1Cl)N(Cc1ccccc1)CC1CCC1
• InChI: InChI=1S/C22H23ClN4O/c23-20-12-5-4-11-19(20)15-27-16-21(24-25-27)22(28)26(14-18-9-6-10-18)13-17-7-2-1-3-8-17/h1-5,7-8,11-12,16,18H,6,9-10,13-15H2
• InChIKey: FUOLHXJHNPGEFZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-benzyl-1-[(2-chlorophenyl)methyl]-N-(cyclobutylmethyl)-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: N-benzyl-1-[(2-chlorophenyl)methyl]-N-(cyclobutylmethyl)-1,2,3-triazole-4-carboxamide
• 别名: N-benzyl-1-(2-chlorobenzyl)-N-(cyclobutylmethyl)-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): 4.9822097
• LogD (pH = 7.4): 4.9822097
• Log P: 4.9822097
• 摩尔折射率: 122.3912 cm^3
• 极化性: 42.236317 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: 4.59
• LOG S: -5.04
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 7