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

• ChemBase编号: 639850
• 分子式: C16H19N7O
• 平均质量: 325.36836
• 单一同位素质量: 325.16510826
• SMILES: c1(nn(nn1)CC(=O)Nc1c(cnn1CC)C)c1c(C)cccc1
• Canonical SMILES: CCn1ncc(c1NC(=O)Cn1nnc(n1)c1ccccc1C)C
• InChI: InChI=1S/C16H19N7O/c1-4-22-16(12(3)9-17-22)18-14(24)10-23-20-15(19-21-23)13-8-6-5-7-11(13)2/h5-9H,4,10H2,1-3H3,(H,18,24)
• InChIKey: QOZMMJUHYYTYDW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.531867
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.8695757
• LogD (pH = 7.4): 2.869639
• Log P: 2.86964
• 摩尔折射率: 125.9858 cm^3
• 极化性: 34.088093 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: 1.5
• LOG S: -2.85
• 极化表面积: 90.52 Å^2
• 可自由旋转的化学键: 5