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

• ChemBase编号: 672816
• 分子式: C19H17N7O
• 平均质量: 359.38458
• 单一同位素质量: 359.1494582
• SMILES: c1(cc(n[nH]1)c1ccccc1)C(=O)N(Cc1cc(c2nnn[nH]2)ccc1)C
• Canonical SMILES: CN(C(=O)c1[nH]nc(c1)c1ccccc1)Cc1cccc(c1)c1nnn[nH]1
• InChI: InChI=1S/C19H17N7O/c1-26(12-13-6-5-9-15(10-13)18-22-24-25-23-18)19(27)17-11-16(20-21-17)14-7-3-2-4-8-14/h2-11H,12H2,1H3,(H,20,21)(H,22,23,24,25)
• InChIKey: UMZRZLQCWUHNDJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 4.291851
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.4437165
• LogD (pH = 7.4): 0.9306248
• Log P: 2.5335321
• 摩尔折射率: 115.2337 cm^3
• 极化性: 39.533325 Å^3
• 极化表面积: 103.45 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: 2
• Log P: 2.48
• LOG S: -3.94
• 极化表面积: 103.45 Å^2
• 可自由旋转的化学键: 5