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

• ChemBase编号: 363233
• 分子式: C13H13N7O
• 平均质量: 283.28862
• 单一同位素质量: 283.11815807
• SMILES: c1(nc([nH]c1C)c1ccccc1)C(=O)NCc1nnn[nH]1
• Canonical SMILES: O=C(c1nc([nH]c1C)c1ccccc1)NCc1nnn[nH]1
• InChI: InChI=1S/C13H13N7O/c1-8-11(13(21)14-7-10-17-19-20-18-10)16-12(15-8)9-5-3-2-4-6-9/h2-6H,7H2,1H3,(H,14,21)(H,15,16)(H,17,18,19,20)
• InChIKey: BPYUSQPXVUNRPS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 4.1404295
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -0.6099646
• LogD (pH = 7.4): -1.0125309
• Log P: 0.24285002
• 摩尔折射率: 89.0674 cm^3
• 极化性: 28.544006 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: 0.94
• LOG S: -2.07
• 极化表面积: 112.24 Å^2
• 可自由旋转的化学键: 4