N-{1-[2-(4-fluorophenyl)ethyl]-5-oxopyrrolidin-3-yl}-1H,4H,5H,6H-cyclopenta[c]pyrazole-3-carboxamide

• ChemBase编号: 784422
• 分子式: C19H21FN4O2
• 平均质量: 356.3940432
• 单一同位素质量: 356.16485415
• SMILES: c1(n[nH]c2c1CCC2)C(=O)NC1CC(=O)N(C1)CCc1ccc(F)cc1
• Canonical SMILES: Fc1ccc(cc1)CCN1CC(CC1=O)NC(=O)c1n[nH]c2c1CCC2
• InChI: InChI=1S/C19H21FN4O2/c20-13-6-4-12(5-7-13)8-9-24-11-14(10-17(24)25)21-19(26)18-15-2-1-3-16(15)22-23-18/h4-7,14H,1-3,8-11H2,(H,21,26)(H,22,23)
• InChIKey: ILRPMNCTPNZHGX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1-[2-(4-fluorophenyl)ethyl]-5-oxopyrrolidin-3-yl}-1H,4H,5H,6H-cyclopenta[c]pyrazole-3-carboxamide
• IUPAC传统名: N-{1-[2-(4-fluorophenyl)ethyl]-5-oxopyrrolidin-3-yl}-1H,4H,5H,6H-cyclopenta[c]pyrazole-3-carboxamide
• 别名: N-{1-[2-(4-fluorophenyl)ethyl]-5-oxopyrrolidin-3-yl}-1,4,5,6-tetrahydrocyclopenta[c]pyrazole-3-carboxamide

理论计算性质

JChem

• 极化性: 35.465633 Å^3
• 极化表面积: 78.09 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 13.028172
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.9088554
• LogD (pH = 7.4): 1.9088587
• Log P: 1.9088596
• 摩尔折射率: 95.946 cm^3

Provided by Chembridge

• 极化表面积: 78.09 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 3
• 质子供体: 2
• Log P: 1.02
• LOG S: -2.67