1-(diphenylmethyl)-N-[2-(2-methylphenyl)ethyl]-1H-1,2,3-triazole-4-carboxamide

• ChemBase编号: 396349
• 分子式: C25H24N4O
• 平均质量: 396.48426
• 单一同位素质量: 396.19501141
• SMILES: n1(nnc(c1)C(=O)NCCc1c(C)cccc1)C(c1ccccc1)c1ccccc1
• Canonical SMILES: O=C(c1nnn(c1)C(c1ccccc1)c1ccccc1)NCCc1ccccc1C
• InChI: InChI=1S/C25H24N4O/c1-19-10-8-9-11-20(19)16-17-26-25(30)23-18-29(28-27-23)24(21-12-4-2-5-13-21)22-14-6-3-7-15-22/h2-15,18,24H,16-17H2,1H3,(H,26,30)
• InChIKey: RXOSYIRWWWGIIB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.701767
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 5.5156655
• LogD (pH = 7.4): 5.5156465
• Log P: 5.5156655
• 摩尔折射率: 130.2257 cm^3
• 极化性: 45.100075 Å^3
• 极化表面积: 59.81 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 4.38
• LOG S: -7.1
• 极化表面积: 59.81 Å^2
• 可自由旋转的化学键: 7