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

• ChemBase编号: 566653
• 分子式: C23H26N4O
• 平均质量: 374.47874
• 单一同位素质量: 374.21066147
• SMILES: c1(nnn(c1)Cc1c(C)cccc1)C(=O)N(Cc1ccccc1)CC1CCC1
• Canonical SMILES: O=C(c1nnn(c1)Cc1ccccc1C)N(Cc1ccccc1)CC1CCC1
• InChI: InChI=1S/C23H26N4O/c1-18-8-5-6-13-21(18)16-27-17-22(24-25-27)23(28)26(15-20-11-7-12-20)14-19-9-3-2-4-10-19/h2-6,8-10,13,17,20H,7,11-12,14-16H2,1H3
• InChIKey: PBBFDYGUAAGOET-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-benzyl-N-(cyclobutylmethyl)-1-[(2-methylphenyl)methyl]-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: N-benzyl-N-(cyclobutylmethyl)-1-[(2-methylphenyl)methyl]-1,2,3-triazole-4-carboxamide
• 别名: N-benzyl-N-(cyclobutylmethyl)-1-(2-methylbenzyl)-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): 4.8915863
• LogD (pH = 7.4): 4.8915863
• Log P: 4.8915863
• 摩尔折射率: 122.6276 cm^3
• 极化性: 42.135845 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: 4.33
• LOG S: -4.89
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 7