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

• ChemBase编号: 770726
• 分子式: C20H19N7O
• 平均质量: 373.41116
• 单一同位素质量: 373.16510826
• SMILES: c1(n(nnn1)c1c(C)cccc1)C(N(C(=O)c1n[nH]cc1)C)c1ccccc1
• Canonical SMILES: O=C(N(C(c1nnnn1c1ccccc1C)c1ccccc1)C)c1cc[nH]n1
• InChI: InChI=1S/C20H19N7O/c1-14-8-6-7-11-17(14)27-19(23-24-25-27)18(15-9-4-3-5-10-15)26(2)20(28)16-12-13-21-22-16/h3-13,18H,1-2H3,(H,21,22)
• InChIKey: QHKFZEGWDKRCNS-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-pyrazole-3-carboxamide
• IUPAC传统名: N-methyl-N-{[1-(2-methylphenyl)-1,2,3,4-tetrazol-5-yl](phenyl)methyl}-1H-pyrazole-3-carboxamide
• 别名: N-methyl-N-[[1-(2-methylphenyl)-1H-tetrazol-5-yl](phenyl)methyl]-1H-pyrazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 10.2613125
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.246178
• LogD (pH = 7.4): 3.2455945
• Log P: 3.2461872
• 摩尔折射率: 108.5188 cm^3
• 极化性: 39.939598 Å^3
• 极化表面积: 92.59 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: 5
• 质子供体: 1
• Log P: 1.72
• LOG S: -3.39
• 极化表面积: 92.59 Å^2
• 可自由旋转的化学键: 5