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

• ChemBase编号: 484167
• 分子式: C13H13N7O2
• 平均质量: 299.28802
• 单一同位素质量: 299.11307269
• SMILES: c1(cc(n[nH]1)c1ccc(cc1)OC)C(=O)NCc1nnn[nH]1
• Canonical SMILES: COc1ccc(cc1)c1n[nH]c(c1)C(=O)NCc1nnn[nH]1
• InChI: InChI=1S/C13H13N7O2/c1-22-9-4-2-8(3-5-9)10-6-11(16-15-10)13(21)14-7-12-17-19-20-18-12/h2-6H,7H2,1H3,(H,14,21)(H,15,16)(H,17,18,19,20)
• InChIKey: SZBVBPYNZJDRNJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 4.113136
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -1.000868
• LogD (pH = 7.4): -1.4060237
• Log P: 0.2005811
• 摩尔折射率: 81.0256 cm^3
• 极化性: 29.976713 Å^3
• 极化表面积: 121.47 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: 6
• 质子供体: 3
• Log P: -0.83
• LOG S: -1.98
• 极化表面积: 121.47 Å^2
• 可自由旋转的化学键: 5