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

• ChemBase编号: 597482
• 分子式: C21H21N7O
• 平均质量: 387.43774
• 单一同位素质量: 387.18075833
• SMILES: n1(c(c(cn1)C(NC(=O)c1ccc(n2nnnc2)cc1)C)C)c1c(C)cccc1
• Canonical SMILES: CC(c1cnn(c1C)c1ccccc1C)NC(=O)c1ccc(cc1)n1cnnn1
• InChI: InChI=1S/C21H21N7O/c1-14-6-4-5-7-20(14)28-16(3)19(12-23-28)15(2)24-21(29)17-8-10-18(11-9-17)27-13-22-25-26-27/h4-13,15H,1-3H3,(H,24,29)
• InChIKey: YLKXOZWXFRIEAY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.178133
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.024742
• LogD (pH = 7.4): 3.0248346
• Log P: 3.0248358
• 摩尔折射率: 114.552 cm^3
• 极化性: 42.366234 Å^3
• 极化表面积: 90.52 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: 7
• 质子供体: 1
• Log P: 3.54
• LOG S: -5.93
• 极化表面积: 90.52 Å^2
• 可自由旋转的化学键: 5