1-{1H,4H,5H,6H-cyclopenta[c]pyrazole-3-carbonyl}-N-[4-(furan-2-yl)phenyl]piperidine-3-carboxamide

• ChemBase编号: 659815
• 分子式: C23H24N4O3
• 平均质量: 404.46166
• 单一同位素质量: 404.18484065
• SMILES: c1(n[nH]c2c1CCC2)C(=O)N1CC(C(=O)Nc2ccc(c3occc3)cc2)CCC1
• Canonical SMILES: O=C(C1CCCN(C1)C(=O)c1n[nH]c2c1CCC2)Nc1ccc(cc1)c1ccco1
• InChI: InChI=1S/C23H24N4O3/c28-22(24-17-10-8-15(9-11-17)20-7-3-13-30-20)16-4-2-12-27(14-16)23(29)21-18-5-1-6-19(18)25-26-21/h3,7-11,13,16H,1-2,4-6,12,14H2,(H,24,28)(H,25,26)
• InChIKey: QNXRVFHOBFRBQZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{1H,4H,5H,6H-cyclopenta[c]pyrazole-3-carbonyl}-N-[4-(furan-2-yl)phenyl]piperidine-3-carboxamide
• IUPAC传统名: 1-{1H,4H,5H,6H-cyclopenta[c]pyrazole-3-carbonyl}-N-[4-(furan-2-yl)phenyl]piperidine-3-carboxamide
• 别名: N-[4-(2-furyl)phenyl]-1-(1,4,5,6-tetrahydrocyclopenta[c]pyrazol-3-ylcarbonyl)-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 13.455781
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.1038399
• LogD (pH = 7.4): 3.1038435
• Log P: 3.1038437
• 摩尔折射率: 115.1902 cm^3
• 极化性: 43.544136 Å^3
• 极化表面积: 91.23 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: 4
• 质子供体: 2
• Log P: 3.2
• LOG S: -6.61
• 极化表面积: 91.23 Å^2
• 可自由旋转的化学键: 4