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

• ChemBase编号: 503345
• 分子式: C17H24N4O3
• 平均质量: 332.39746
• 单一同位素质量: 332.18484065
• SMILES: c1(cc(n[nH]1)C(=O)C)C(=O)NC1CC(=O)N(C1)C1CCCCCC1
• Canonical SMILES: O=C1CC(CN1C1CCCCCC1)NC(=O)c1[nH]nc(c1)C(=O)C
• InChI: InChI=1S/C17H24N4O3/c1-11(22)14-9-15(20-19-14)17(24)18-12-8-16(23)21(10-12)13-6-4-2-3-5-7-13/h9,12-13H,2-8,10H2,1H3,(H,18,24)(H,19,20)
• InChIKey: GEWSEVSVZHKYGM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-acetyl-N-(1-cycloheptyl-5-oxopyrrolidin-3-yl)-1H-pyrazole-5-carboxamide
• IUPAC传统名: 5-acetyl-N-(1-cycloheptyl-5-oxopyrrolidin-3-yl)-2H-pyrazole-3-carboxamide
• 别名: 3-acetyl-N-(1-cycloheptyl-5-oxopyrrolidin-3-yl)-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 7.861947
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.7008946
• LogD (pH = 7.4): 0.5775994
• Log P: 0.702732
• 摩尔折射率: 89.3448 cm^3
• 极化性: 33.793434 Å^3
• 极化表面积: 95.16 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: 2
• Log P: -0.2
• LOG S: -2.76
• 极化表面积: 95.16 Å^2
• 可自由旋转的化学键: 4