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

• ChemBase编号: 393453
• 分子式: C16H25N7O
• 平均质量: 331.416
• 单一同位素质量: 331.21205846
• SMILES: c1(n(nc(c1)C)C1CCCC1)NC(=O)Cn1nc(nn1)C(C)(C)C
• Canonical SMILES: O=C(Nc1cc(nn1C1CCCC1)C)Cn1nnc(n1)C(C)(C)C
• InChI: InChI=1S/C16H25N7O/c1-11-9-13(23(19-11)12-7-5-6-8-12)17-14(24)10-22-20-15(18-21-22)16(2,3)4/h9,12H,5-8,10H2,1-4H3,(H,17,24)
• InChIKey: OXJUTKNJGJTOTF-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-cyclopentyl-3-methyl-1H-pyrazol-5-yl)acetamide
• IUPAC传统名: 2-(5-tert-butyl-1,2,3,4-tetrazol-2-yl)-N-(2-cyclopentyl-5-methylpyrazol-3-yl)acetamide
• 别名: 2-(5-tert-butyl-2H-tetrazol-2-yl)-N-(1-cyclopentyl-3-methyl-1H-pyrazol-5-yl)acetamide

理论计算性质

JChem

• Acid pKa: 12.981901
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.928859
• LogD (pH = 7.4): 2.92943
• Log P: 2.9294384
• 摩尔折射率: 115.0752 cm^3
• 极化性: 34.159065 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: 2.39
• LOG S: -3.92
• 极化表面积: 90.52 Å^2
• 可自由旋转的化学键: 5