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

• ChemBase编号: 456068
• 分子式: C13H13N7O
• 平均质量: 283.28862
• 单一同位素质量: 283.11815807
• SMILES: c1(n(nc(c1)c1ccccc1)C)C(=O)NCc1nnn[nH]1
• Canonical SMILES: O=C(c1cc(nn1C)c1ccccc1)NCc1nnn[nH]1
• InChI: InChI=1S/C13H13N7O/c1-20-11(13(21)14-8-12-15-18-19-16-12)7-10(17-20)9-5-3-2-4-6-9/h2-7H,8H2,1H3,(H,14,21)(H,15,16,18,19)
• InChIKey: RJFBNVMDUCJFLH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 4.113104
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.7194727
• LogD (pH = 7.4): -1.1209608
• Log P: 0.48192844
• 摩尔折射率: 89.7784 cm^3
• 极化性: 29.197348 Å^3
• 极化表面积: 101.38 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: 2
• Log P: -0.47
• LOG S: -2.17
• 极化表面积: 101.38 Å^2
• 可自由旋转的化学键: 4