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

• ChemBase编号: 512780
• 分子式: C20H19N7O
• 平均质量: 373.41116
• 单一同位素质量: 373.16510826
• SMILES: n1c(nnn1C)c1ccc(C(=O)N(Cc2ccc(n3nccc3)cc2)C)cc1
• Canonical SMILES: Cn1nnc(n1)c1ccc(cc1)C(=O)N(Cc1ccc(cc1)n1cccn1)C
• InChI: InChI=1S/C20H19N7O/c1-25(14-15-4-10-18(11-5-15)27-13-3-12-21-27)20(28)17-8-6-16(7-9-17)19-22-24-26(2)23-19/h3-13H,14H2,1-2H3
• InChIKey: HYBISXPGXGMHCZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.157136
• LogD (pH = 7.4): 3.1571925
• Log P: 3.1571932
• 摩尔折射率: 130.4823 cm^3
• 极化性: 40.601723 Å^3
• 极化表面积: 81.73 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: 0
• Log P: 1.72
• LOG S: -3.39
• 极化表面积: 81.73 Å^2
• 可自由旋转的化学键: 5