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

• ChemBase编号: 580690
• 分子式: C13H12FN7O
• 平均质量: 301.2790832
• 单一同位素质量: 301.10873626
• SMILES: c1(c(n[nH]c1)c1cc(F)ccc1)C(=O)NC(c1nnn[nH]1)C
• Canonical SMILES: Fc1cccc(c1)c1n[nH]cc1C(=O)NC(c1nnn[nH]1)C
• InChI: InChI=1S/C13H12FN7O/c1-7(12-18-20-21-19-12)16-13(22)10-6-15-17-11(10)8-3-2-4-9(14)5-8/h2-7H,1H3,(H,15,17)(H,16,22)(H,18,19,20,21)
• InChIKey: IYAGYMYRDGQUAY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Log P: 1.1497175
• 摩尔折射率: 79.3952 cm^3
• 极化性: 28.998838 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
• Acid pKa: 4.0461717
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -0.09001032
• LogD (pH = 7.4): -0.45684686

Provided by Chembridge

• Log P: 0.37
• LOG S: -1.71
• 极化表面积: 112.24 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 5
• 质子供体: 3