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

• ChemBase编号: 542887
• 分子式: C16H25N7O
• 平均质量: 331.416
• 单一同位素质量: 331.21205846
• SMILES: n1n(nnc1C(C)(C)C)CC(=O)Nc1n(ncc1)C1CCCCC1
• Canonical SMILES: O=C(Nc1ccnn1C1CCCCC1)Cn1nnc(n1)C(C)(C)C
• InChI: InChI=1S/C16H25N7O/c1-16(2,3)15-19-21-22(20-15)11-14(24)18-13-9-10-17-23(13)12-7-5-4-6-8-12/h9-10,12H,4-8,11H2,1-3H3,(H,18,24)
• InChIKey: LMMKCKKGPVWXEW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(5-tert-butyl-2H-1,2,3,4-tetrazol-2-yl)-N-(1-cyclohexyl-1H-pyrazol-5-yl)acetamide
• IUPAC传统名: 2-(5-tert-butyl-1,2,3,4-tetrazol-2-yl)-N-(2-cyclohexylpyrazol-3-yl)acetamide
• 别名: 2-(5-tert-butyl-2H-tetrazol-2-yl)-N-(1-cyclohexyl-1H-pyrazol-5-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): 3.148878
• LogD (pH = 7.4): 3.1489477
• Log P: 3.1489499
• 摩尔折射率: 115.0847 cm^3
• 极化性: 34.236504 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: 2.68
• LOG S: -3.88
• 极化表面积: 90.52 Å^2
• 可自由旋转的化学键: 5