N-(1-cycloheptyl-5-oxopyrrolidin-3-yl)-5-oxo-1-phenyl-2,5-dihydro-1H-pyrazole-3-carboxamide

• ChemBase编号: 377991
• 分子式: C21H26N4O3
• 平均质量: 382.45614
• 单一同位素质量: 382.20049071
• SMILES: c1([nH]n(c(=O)c1)c1ccccc1)C(=O)NC1CC(=O)N(C1)C1CCCCCC1
• Canonical SMILES: O=C1CC(CN1C1CCCCCC1)NC(=O)c1[nH]n(c(=O)c1)c1ccccc1
• InChI: InChI=1S/C21H26N4O3/c26-19-12-15(14-24(19)16-8-4-1-2-5-9-16)22-21(28)18-13-20(27)25(23-18)17-10-6-3-7-11-17/h3,6-7,10-11,13,15-16,23H,1-2,4-5,8-9,12,14H2,(H,22,28)
• InChIKey: FJEWHIYKXLNGPO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 5.0477934
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.0909268
• LogD (pH = 7.4): 0.41141737
• Log P: 1.6066519
• 摩尔折射率: 116.0561 cm^3
• 极化性: 40.290783 Å^3
• 极化表面积: 81.75 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: 2
• Log P: 1.79
• LOG S: -3.52
• 极化表面积: 87.2 Å^2
• 可自由旋转的化学键: 4