N-(1-cyclohexyl-1H-pyrazol-5-yl)-2-(5-methyl-2H-1,2,3,4-tetrazol-2-yl)acetamide

• ChemBase编号: 544054
• 分子式: C13H19N7O
• 平均质量: 289.33626
• 单一同位素质量: 289.16510826
• SMILES: n1(nnc(n1)C)CC(=O)Nc1n(ncc1)C1CCCCC1
• Canonical SMILES: O=C(Nc1ccnn1C1CCCCC1)Cn1nnc(n1)C
• InChI: InChI=1S/C13H19N7O/c1-10-16-18-19(17-10)9-13(21)15-12-7-8-14-20(12)11-5-3-2-4-6-11/h7-8,11H,2-6,9H2,1H3,(H,15,21)
• InChIKey: DXFJKGQPDSIGGY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-cyclohexyl-1H-pyrazol-5-yl)-2-(5-methyl-2H-1,2,3,4-tetrazol-2-yl)acetamide
• IUPAC传统名: N-(2-cyclohexylpyrazol-3-yl)-2-(5-methyl-1,2,3,4-tetrazol-2-yl)acetamide
• 别名: N-(1-cyclohexyl-1H-pyrazol-5-yl)-2-(5-methyl-2H-tetrazol-2-yl)acetamide

理论计算性质

JChem

• Acid pKa: 12.991326
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.3733325
• LogD (pH = 7.4): 1.3734021
• Log P: 1.3734041
• 摩尔折射率: 101.3823 cm^3
• 极化性: 28.744696 Å^3
• 极化表面积: 90.52 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.35
• LOG S: -2.41
• 极化表面积: 90.52 Å^2
• 可自由旋转的化学键: 4