N-methyl-N-{[1-(2-methylphenyl)-1H-1,2,3,4-tetrazol-5-yl](phenyl)methyl}-1H-1,2,3-triazole-5-carboxamide

• ChemBase编号: 749661
• 分子式: C19H18N8O
• 平均质量: 374.39922
• 单一同位素质量: 374.16035724
• SMILES: c1(n(nnn1)c1c(C)cccc1)C(N(C(=O)c1[nH]nnc1)C)c1ccccc1
• Canonical SMILES: CN(C(c1nnnn1c1ccccc1C)c1ccccc1)C(=O)c1cnn[nH]1
• InChI: InChI=1S/C19H18N8O/c1-13-8-6-7-11-16(13)27-18(22-24-25-27)17(14-9-4-3-5-10-14)26(2)19(28)15-12-20-23-21-15/h3-12,17H,1-2H3,(H,20,21,23)
• InChIKey: VSHRJMAJELUUAB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-{[1-(2-methylphenyl)-1H-1,2,3,4-tetrazol-5-yl](phenyl)methyl}-1H-1,2,3-triazole-5-carboxamide
• IUPAC传统名: N-methyl-N-{[1-(2-methylphenyl)-1,2,3,4-tetrazol-5-yl](phenyl)methyl}-3H-1,2,3-triazole-4-carboxamide
• 别名: N-methyl-N-[[1-(2-methylphenyl)-1H-tetrazol-5-yl](phenyl)methyl]-1H-1,2,3-triazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 6.1196833
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.308561
• LogD (pH = 7.4): 1.2631406
• Log P: 2.3994622
• 摩尔折射率: 107.1253 cm^3
• 极化性: 39.072693 Å^3
• 极化表面积: 105.48 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 2.21
• LOG S: -3.82
• 极化表面积: 105.48 Å^2
• 可自由旋转的化学键: 5