1-(diphenylmethyl)-N-[(4-ethylphenyl)methyl]-N-methyl-1H-1,2,3-triazole-4-carboxamide

• ChemBase编号: 548478
• 分子式: C26H26N4O
• 平均质量: 410.51084
• 单一同位素质量: 410.21066147
• SMILES: c1(nnn(c1)C(c1ccccc1)c1ccccc1)C(=O)N(Cc1ccc(cc1)CC)C
• Canonical SMILES: CCc1ccc(cc1)CN(C(=O)c1nnn(c1)C(c1ccccc1)c1ccccc1)C
• InChI: InChI=1S/C26H26N4O/c1-3-20-14-16-21(17-15-20)18-29(2)26(31)24-19-30(28-27-24)25(22-10-6-4-7-11-22)23-12-8-5-9-13-23/h4-17,19,25H,3,18H2,1-2H3
• InChIKey: DQAQCWZYSDAJFT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(diphenylmethyl)-N-[(4-ethylphenyl)methyl]-N-methyl-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: 1-(diphenylmethyl)-N-[(4-ethylphenyl)methyl]-N-methyl-1,2,3-triazole-4-carboxamide
• 别名: 1-(diphenylmethyl)-N-(4-ethylbenzyl)-N-methyl-1H-1,2,3-triazole-4-carboxamide

理论计算性质

JChem

• 可自由旋转的化学键: 7
• 里宾斯基五规则: false
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 5.8952494
• LogD (pH = 7.4): 5.8952494
• Log P: 5.8952494
• 摩尔折射率: 134.9684 cm^3
• 极化性: 46.941616 Å^3
• 极化表面积: 51.02 Å^2

Provided by Chembridge

• 可自由旋转的化学键: 6
• 质子受体: 4
• 质子供体: 0
• Log P: 4.72
• LOG S: -6.21
• 极化表面积: 51.02 Å^2