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

• ChemBase编号: 718268
• 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(Cc2cn(nc2)c2ccccc2)C)cc1
• Canonical SMILES: Cn1nnc(n1)c1ccc(cc1)C(=O)N(Cc1cnn(c1)c1ccccc1)C
• InChI: InChI=1S/C20H19N7O/c1-25(13-15-12-21-27(14-15)18-6-4-3-5-7-18)20(28)17-10-8-16(9-11-17)19-22-24-26(2)23-19/h3-12,14H,13H2,1-2H3
• InChIKey: UKFGVZSPMQKOPN-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-[(1-phenyl-1H-pyrazol-4-yl)methyl]benzamide
• IUPAC传统名: N-methyl-4-(2-methyl-1,2,3,4-tetrazol-5-yl)-N-[(1-phenylpyrazol-4-yl)methyl]benzamide
• 别名: N-methyl-4-(2-methyl-2H-tetrazol-5-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): 3.1571617
• LogD (pH = 7.4): 3.1571927
• Log P: 3.1571932
• 摩尔折射率: 130.4823 cm^3
• 极化性: 40.60228 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