3-phenyl-N-{[3-(1H-1,2,3,4-tetrazol-5-yl)phenyl]methyl}-1H-pyrazole-4-carboxamide

• ChemBase编号: 570362
• 分子式: C18H15N7O
• 平均质量: 345.358
• 单一同位素质量: 345.13380814
• SMILES: c1(c(n[nH]c1)c1ccccc1)C(=O)NCc1cc(c2nnn[nH]2)ccc1
• Canonical SMILES: O=C(c1c[nH]nc1c1ccccc1)NCc1cccc(c1)c1nnn[nH]1
• InChI: InChI=1S/C18H15N7O/c26-18(15-11-20-21-16(15)13-6-2-1-3-7-13)19-10-12-5-4-8-14(9-12)17-22-24-25-23-17/h1-9,11H,10H2,(H,19,26)(H,20,21)(H,22,23,24,25)
• InChIKey: VIHUJBUJIZPJTG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-phenyl-N-{[3-(1H-1,2,3,4-tetrazol-5-yl)phenyl]methyl}-1H-pyrazole-4-carboxamide
• IUPAC传统名: 3-phenyl-N-{[3-(1H-1,2,3,4-tetrazol-5-yl)phenyl]methyl}-1H-pyrazole-4-carboxamide
• 别名: 3-phenyl-N-[3-(1H-tetrazol-5-yl)benzyl]-1H-pyrazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 4.2918973
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 1.3000914
• LogD (pH = 7.4): 0.7901149
• Log P: 2.3898551
• 摩尔折射率: 110.4595 cm^3
• 极化性: 37.69018 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: 2.49
• LOG S: -3.85
• 极化表面积: 112.24 Å^2
• 可自由旋转的化学键: 5