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

• ChemBase编号: 388067
• 分子式: C20H19N7O
• 平均质量: 373.41116
• 单一同位素质量: 373.16510826
• SMILES: n1(nc(cc1C)C)c1ccc(C(=O)NCc2cc(c3nnn[nH]3)ccc2)cc1
• Canonical SMILES: Cc1nn(c(c1)C)c1ccc(cc1)C(=O)NCc1cccc(c1)c1nnn[nH]1
• InChI: InChI=1S/C20H19N7O/c1-13-10-14(2)27(24-13)18-8-6-16(7-9-18)20(28)21-12-15-4-3-5-17(11-15)19-22-25-26-23-19/h3-11H,12H2,1-2H3,(H,21,28)(H,22,23,25,26)
• InChIKey: KANJYQXCMYWNFA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 4.295586
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.3793144
• LogD (pH = 7.4): 0.8708913
• Log P: 2.2664926
• 摩尔折射率: 120.1108 cm^3
• 极化性: 40.526615 Å^3
• 极化表面积: 101.38 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: 3.19
• LOG S: -4.65
• 极化表面积: 101.38 Å^2
• 可自由旋转的化学键: 5