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

• ChemBase编号: 489505
• 分子式: C24H21ClN4O
• 平均质量: 416.90274
• 单一同位素质量: 416.14038899
• SMILES: c1(nnn(c1)C(c1ccccc1)c1ccccc1)C(=O)N(Cc1c(Cl)cccc1)C
• Canonical SMILES: CN(C(=O)c1nnn(c1)C(c1ccccc1)c1ccccc1)Cc1ccccc1Cl
• InChI: InChI=1S/C24H21ClN4O/c1-28(16-20-14-8-9-15-21(20)25)24(30)22-17-29(27-26-22)23(18-10-4-2-5-11-18)19-12-6-3-7-13-19/h2-15,17,23H,16H2,1H3
• InChIKey: ZBLFQGRVGNIMIS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2-chlorophenyl)methyl]-1-(diphenylmethyl)-N-methyl-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: N-[(2-chlorophenyl)methyl]-1-(diphenylmethyl)-N-methyl-1,2,3-triazole-4-carboxamide
• 别名: N-(2-chlorobenzyl)-1-(diphenylmethyl)-N-methyl-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): 5.5413036
• LogD (pH = 7.4): 5.541304
• Log P: 5.541304
• 摩尔折射率: 130.131 cm^3
• 极化性: 45.18236 Å^3
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 4.41
• LOG S: -6.08
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 6