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

• ChemBase编号: 764290
• 分子式: C20H19N7O
• 平均质量: 373.41116
• 单一同位素质量: 373.16510826
• SMILES: c1(c(cnn1c1ccccc1)c1cc(ccc1)C)NC(=O)Cn1nnc(n1)C
• Canonical SMILES: Cc1cccc(c1)c1cnn(c1NC(=O)Cn1nnc(n1)C)c1ccccc1
• InChI: InChI=1S/C20H19N7O/c1-14-7-6-8-16(11-14)18-12-21-27(17-9-4-3-5-10-17)20(18)22-19(28)13-26-24-15(2)23-25-26/h3-12H,13H2,1-2H3,(H,22,28)
• InChIKey: JIBADDQHXXGMFC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.561858
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.4852252
• LogD (pH = 7.4): 3.4852366
• Log P: 3.4852397
• 摩尔折射率: 120.0038 cm^3
• 极化性: 41.413048 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: 5
• 质子供体: 1
• Log P: 2.62
• LOG S: -4.16
• 极化表面积: 90.52 Å^2
• 可自由旋转的化学键: 5