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

• ChemBase编号: 566174
• 分子式: C19H17N7O
• 平均质量: 359.38458
• 单一同位素质量: 359.1494582
• SMILES: c1(nnn[nH]1)c1c(C(=O)N(Cc2cc(n3nccc3)ccc2)C)cccc1
• Canonical SMILES: CN(C(=O)c1ccccc1c1nnn[nH]1)Cc1cccc(c1)n1cccn1
• InChI: InChI=1S/C19H17N7O/c1-25(13-14-6-4-7-15(12-14)26-11-5-10-20-26)19(27)17-9-3-2-8-16(17)18-21-23-24-22-18/h2-12H,13H2,1H3,(H,21,22,23,24)
• InChIKey: FIVPKJQKPWNYJM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 4.133506
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.1726512
• LogD (pH = 7.4): 0.7596181
• Log P: 2.3620899
• 摩尔折射率: 115.2663 cm^3
• 极化性: 38.849873 Å^3
• 极化表面积: 92.59 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: 1
• Log P: 0.98
• LOG S: -2.66
• 极化表面积: 92.59 Å^2
• 可自由旋转的化学键: 5