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

• ChemBase编号: 550563
• 分子式: C25H25FN4O2
• 平均质量: 432.4900032
• 单一同位素质量: 432.19615428
• SMILES: c1(n[nH]c2c1CCC2)C(=O)N1CC(C(=O)Nc2ccc(c3cc(F)ccc3)cc2)CCC1
• Canonical SMILES: O=C(C1CCCN(C1)C(=O)c1n[nH]c2c1CCC2)Nc1ccc(cc1)c1cccc(c1)F
• InChI: InChI=1S/C25H25FN4O2/c26-19-6-1-4-17(14-19)16-9-11-20(12-10-16)27-24(31)18-5-3-13-30(15-18)25(32)23-21-7-2-8-22(21)28-29-23/h1,4,6,9-12,14,18H,2-3,5,7-8,13,15H2,(H,27,31)(H,28,29)
• InChIKey: UWKILJSSXXRZEH-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-(3-fluorophenyl)phenyl]piperidine-3-carboxamide
• IUPAC传统名: 1-{1H,4H,5H,6H-cyclopenta[c]pyrazole-3-carbonyl}-N-[4-(3-fluorophenyl)phenyl]piperidine-3-carboxamide
• 别名: N-(3'-fluoro-4-biphenylyl)-1-(1,4,5,6-tetrahydrocyclopenta[c]pyrazol-3-ylcarbonyl)-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 13.630269
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 4.186295
• LogD (pH = 7.4): 4.186299
• Log P: 4.186299
• 摩尔折射率: 123.0157 cm^3
• 极化性: 46.323174 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: 4.01
• LOG S: -7.51
• 极化表面积: 78.09 Å^2
• 可自由旋转的化学键: 4