4-methyl-3-phenyl-N-(1H-1,2,3,4-tetrazol-5-ylmethyl)-1H-pyrazole-5-carboxamide

• ChemBase编号: 571305
• 分子式: C13H13N7O
• 平均质量: 283.28862
• 单一同位素质量: 283.11815807
• SMILES: c1(c(c(n[nH]1)c1ccccc1)C)C(=O)NCc1nnn[nH]1
• Canonical SMILES: O=C(c1[nH]nc(c1C)c1ccccc1)NCc1nnn[nH]1
• InChI: InChI=1S/C13H13N7O/c1-8-11(9-5-3-2-4-6-9)17-18-12(8)13(21)14-7-10-15-19-20-16-10/h2-6H,7H2,1H3,(H,14,21)(H,17,18)(H,15,16,19,20)
• InChIKey: YKOFTDZQOKIGGV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-methyl-3-phenyl-N-(1H-1,2,3,4-tetrazol-5-ylmethyl)-1H-pyrazole-5-carboxamide
• IUPAC传统名: 4-methyl-5-phenyl-N-(1H-1,2,3,4-tetrazol-5-ylmethyl)-2H-pyrazole-3-carboxamide
• 别名: 4-methyl-3-phenyl-N-(1H-tetrazol-5-ylmethyl)-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 4.1131186
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -0.32972965
• LogD (pH = 7.4): -0.7313824
• Log P: 0.87167376
• 摩尔折射率: 79.6036 cm^3
• 极化性: 29.201313 Å^3
• 极化表面积: 112.24 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 3
• Log P: -0.19
• LOG S: -2.41
• 极化表面积: 112.24 Å^2
• 可自由旋转的化学键: 4