3-(3-methoxyphenyl)-N-[1-(1H-1,2,3,4-tetrazol-5-yl)ethyl]-1H-pyrazole-5-carboxamide

• ChemBase编号: 514982
• 分子式: C14H15N7O2
• 平均质量: 313.3146
• 单一同位素质量: 313.12872276
• SMILES: c1(cc(n[nH]1)c1cc(OC)ccc1)C(=O)NC(c1nnn[nH]1)C
• Canonical SMILES: COc1cccc(c1)c1n[nH]c(c1)C(=O)NC(c1nnn[nH]1)C
• InChI: InChI=1S/C14H15N7O2/c1-8(13-18-20-21-19-13)15-14(22)12-7-11(16-17-12)9-4-3-5-10(6-9)23-2/h3-8H,1-2H3,(H,15,22)(H,16,17)(H,18,19,20,21)
• InChIKey: PHAWRGHRMRRELY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 4.0461245
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -0.4704195
• LogD (pH = 7.4): -0.83949447
• Log P: 0.76934534
• 摩尔折射率: 85.5195 cm^3
• 极化性: 31.813393 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: -0.54
• LOG S: -2.33
• 极化表面积: 121.47 Å^2
• 可自由旋转的化学键: 5