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

• ChemBase编号: 658261
• 分子式: C20H19N7O
• 平均质量: 373.41116
• 单一同位素质量: 373.16510826
• SMILES: n1(nnnc1C)c1cc(C(=O)N(Cc2cn(nc2)c2ccccc2)C)ccc1
• Canonical SMILES: CN(C(=O)c1cccc(c1)n1nnnc1C)Cc1cnn(c1)c1ccccc1
• InChI: InChI=1S/C20H19N7O/c1-15-22-23-24-27(15)19-10-6-7-17(11-19)20(28)25(2)13-16-12-21-26(14-16)18-8-4-3-5-9-18/h3-12,14H,13H2,1-2H3
• InChIKey: XUEIIOPBGSREGZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.2419872
• LogD (pH = 7.4): 2.2420185
• Log P: 2.242019
• 摩尔折射率: 109.2797 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: 1.29
• LOG S: -3.02
• 极化表面积: 81.73 Å^2
• 可自由旋转的化学键: 5