N-(1-cycloheptyl-5-oxopyrrolidin-3-yl)-3-(3-fluorophenyl)-1H-pyrazole-4-carboxamide

• ChemBase编号: 555420
• 分子式: C21H25FN4O2
• 平均质量: 384.4472032
• 单一同位素质量: 384.19615428
• SMILES: c1(c(n[nH]c1)c1cc(F)ccc1)C(=O)NC1CC(=O)N(C1)C1CCCCCC1
• Canonical SMILES: Fc1cccc(c1)c1n[nH]cc1C(=O)NC1CC(=O)N(C1)C1CCCCCC1
• InChI: InChI=1S/C21H25FN4O2/c22-15-7-5-6-14(10-15)20-18(12-23-25-20)21(28)24-16-11-19(27)26(13-16)17-8-3-1-2-4-9-17/h5-7,10,12,16-17H,1-4,8-9,11,13H2,(H,23,25)(H,24,28)
• InChIKey: RQZUNAJFABLFQT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-cycloheptyl-5-oxopyrrolidin-3-yl)-3-(3-fluorophenyl)-1H-pyrazole-4-carboxamide
• IUPAC传统名: N-(1-cycloheptyl-5-oxopyrrolidin-3-yl)-3-(3-fluorophenyl)-1H-pyrazole-4-carboxamide
• 别名: N-(1-cycloheptyl-5-oxopyrrolidin-3-yl)-3-(3-fluorophenyl)-1H-pyrazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 9.666157
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.0149581
• LogD (pH = 7.4): 3.0126812
• Log P: 3.0150106
• 摩尔折射率: 104.4171 cm^3
• 极化性: 40.596767 Å^3
• 极化表面积: 78.09 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: 2.86
• LOG S: -4.45
• 极化表面积: 78.09 Å^2
• 可自由旋转的化学键: 4