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

• ChemBase编号: 540099
• 分子式: C14H15N7O
• 平均质量: 297.3152
• 单一同位素质量: 297.13380814
• SMILES: c1(cc(n[nH]1)c1ccc(cc1)CC)C(=O)NCc1nnn[nH]1
• Canonical SMILES: CCc1ccc(cc1)c1n[nH]c(c1)C(=O)NCc1nnn[nH]1
• InChI: InChI=1S/C14H15N7O/c1-2-9-3-5-10(6-4-9)11-7-12(17-16-11)14(22)15-8-13-18-20-21-19-13/h3-7H,2,8H2,1H3,(H,15,22)(H,16,17)(H,18,19,20,21)
• InChIKey: CYVWWZDFFAXIHU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 4.1131306
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 0.11479108
• LogD (pH = 7.4): -0.29056123
• Log P: 1.3162425
• 摩尔折射率: 84.2046 cm^3
• 极化性: 31.035635 Å^3
• 极化表面积: 112.24 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: 3
• Log P: 0.34
• LOG S: -2.97
• 极化表面积: 112.24 Å^2
• 可自由旋转的化学键: 5