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

• ChemBase编号: 447443
• 分子式: C20H19N7O
• 平均质量: 373.41116
• 单一同位素质量: 373.16510826
• SMILES: n1(nnnc1)c1ccc(CC(=O)N(Cc2cc(n3nccc3)ccc2)C)cc1
• Canonical SMILES: CN(C(=O)Cc1ccc(cc1)n1cnnn1)Cc1cccc(c1)n1cccn1
• InChI: InChI=1S/C20H19N7O/c1-25(14-17-4-2-5-19(12-17)26-11-3-10-22-26)20(28)13-16-6-8-18(9-7-16)27-15-21-23-24-27/h2-12,15H,13-14H2,1H3
• InChIKey: KHYMORRGJUPPHK-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-[4-(1H-1,2,3,4-tetrazol-1-yl)phenyl]acetamide
• IUPAC传统名: N-methyl-N-{[3-(pyrazol-1-yl)phenyl]methyl}-2-[4-(1,2,3,4-tetrazol-1-yl)phenyl]acetamide
• 别名: N-methyl-N-[3-(1H-pyrazol-1-yl)benzyl]-2-[4-(1H-tetrazol-1-yl)phenyl]acetamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.0990624
• LogD (pH = 7.4): 2.099119
• Log P: 2.0991197
• 摩尔折射率: 108.8904 cm^3
• 极化性: 40.89652 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

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.54
• LOG S: -3.24
• 极化表面积: 81.73 Å^2
• 可自由旋转的化学键: 6