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

• ChemBase编号: 656745
• 分子式: C22H22N6O
• 平均质量: 386.44968
• 单一同位素质量: 386.18550935
• SMILES: c1(nnn(c1)C(c1ccccc1)c1ccccc1)C(=O)N(Cc1nc(c[nH]1)C)C
• Canonical SMILES: Cc1c[nH]c(n1)CN(C(=O)c1nnn(c1)C(c1ccccc1)c1ccccc1)C
• InChI: InChI=1S/C22H22N6O/c1-16-13-23-20(24-16)15-27(2)22(29)19-14-28(26-25-19)21(17-9-5-3-6-10-17)18-11-7-4-8-12-18/h3-14,21H,15H2,1-2H3,(H,23,24)
• InChIKey: SKBKWIVLEYPYSP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.999268
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.3950331
• LogD (pH = 7.4): 3.004122
• Log P: 3.023326
• 摩尔折射率: 122.1995 cm^3
• 极化性: 41.898365 Å^3
• 极化表面积: 79.7 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.35
• LOG S: -3.17
• 极化表面积: 79.7 Å^2
• 可自由旋转的化学键: 6