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

• ChemBase编号: 474943
• 分子式: C20H19N7O
• 平均质量: 373.41116
• 单一同位素质量: 373.16510826
• SMILES: n1(C(C(=O)N(Cc2ccc(n3nccc3)cc2)C)c2ccccc2)nnnc1
• Canonical SMILES: O=C(C(n1cnnn1)c1ccccc1)N(Cc1ccc(cc1)n1cccn1)C
• InChI: InChI=1S/C20H19N7O/c1-25(14-16-8-10-18(11-9-16)26-13-5-12-22-26)20(28)19(27-15-21-23-24-27)17-6-3-2-4-7-17/h2-13,15,19H,14H2,1H3
• InChIKey: KFXMCBMWBYZRIH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 摩尔折射率: 118.567 cm^3
• 极化性: 40.22194 Å^3
• 极化表面积: 81.73 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.2177684
• LogD (pH = 7.4): 2.217825
• Log P: 2.2178257

Provided by Chembridge

• 极化表面积: 81.73 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 5
• 质子供体: 0
• Log P: 2.47
• LOG S: -4.03