N-(1-cyclohexyl-3-methyl-1H-pyrazol-5-yl)-5-oxo-1-(propan-2-yl)pyrrolidine-3-carboxamide

• ChemBase编号: 428043
• 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)C1CCCCC1)NC(=O)C1CN(C(=O)C1)C(C)C
• Canonical SMILES: O=C(C1CC(=O)N(C1)C(C)C)Nc1cc(nn1C1CCCCC1)C
• InChI: InChI=1S/C18H28N4O2/c1-12(2)21-11-14(10-17(21)23)18(24)19-16-9-13(3)20-22(16)15-7-5-4-6-8-15/h9,12,14-15H,4-8,10-11H2,1-3H3,(H,19,24)
• InChIKey: DNNAZIJBKQYCAC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-cyclohexyl-3-methyl-1H-pyrazol-5-yl)-5-oxo-1-(propan-2-yl)pyrrolidine-3-carboxamide
• IUPAC传统名: N-(2-cyclohexyl-5-methylpyrazol-3-yl)-1-isopropyl-5-oxopyrrolidine-3-carboxamide
• 别名: N-(1-cyclohexyl-3-methyl-1H-pyrazol-5-yl)-1-isopropyl-5-oxo-3-pyrrolidinecarboxamide

理论计算性质

JChem

• Acid pKa: 13.388535
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.677596
• LogD (pH = 7.4): 1.6781874
• Log P: 1.6781954
• 摩尔折射率: 104.4476 cm^3
• 极化性: 35.56564 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: 3
• 质子供体: 1
• Log P: 3.11
• LOG S: -4.28
• 极化表面积: 67.23 Å^2
• 可自由旋转的化学键: 4