N-(1-cycloheptyl-5-oxopyrrolidin-3-yl)-1-ethyl-3-methyl-1H-pyrazole-5-carboxamide

• ChemBase编号: 378392
• 分子式: C18H28N4O2
• 平均质量: 332.44052
• 单一同位素质量: 332.22122616
• SMILES: c1(n(nc(c1)C)CC)C(=O)NC1CC(=O)N(C1)C1CCCCCC1
• Canonical SMILES: CCn1nc(cc1C(=O)NC1CC(=O)N(C1)C1CCCCCC1)C
• InChI: InChI=1S/C18H28N4O2/c1-3-22-16(10-13(2)20-22)18(24)19-14-11-17(23)21(12-14)15-8-6-4-5-7-9-15/h10,14-15H,3-9,11-12H2,1-2H3,(H,19,24)
• InChIKey: KVQFTQRMAMXPGY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-cycloheptyl-5-oxopyrrolidin-3-yl)-1-ethyl-3-methyl-1H-pyrazole-5-carboxamide
• IUPAC传统名: N-(1-cycloheptyl-5-oxopyrrolidin-3-yl)-2-ethyl-5-methylpyrazole-3-carboxamide
• 别名: N-(1-cycloheptyl-5-oxo-3-pyrrolidinyl)-1-ethyl-3-methyl-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 14.521064
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.3709723
• LogD (pH = 7.4): 1.3710868
• Log P: 1.3710884
• 摩尔折射率: 103.8701 cm^3
• 极化性: 35.370136 Å^3
• 极化表面积: 67.23 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: 4
• 质子供体: 1
• Log P: 3.09
• LOG S: -4.39
• 极化表面积: 67.23 Å^2
• 可自由旋转的化学键: 3