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

• ChemBase编号: 586545
• 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)N1CCC(C(=O)Nc2cc(c3occc3)ccc2)CC1
• Canonical SMILES: O=C(C1CCN(CC1)C(=O)c1n[nH]c2c1CCC2)Nc1cccc(c1)c1ccco1
• InChI: InChI=1S/C23H24N4O3/c28-22(24-17-5-1-4-16(14-17)20-8-3-13-30-20)15-9-11-27(12-10-15)23(29)21-18-6-2-7-19(18)25-26-21/h1,3-5,8,13-15H,2,6-7,9-12H2,(H,24,28)(H,25,26)
• InChIKey: UMVHWGZRHCPZMU-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-[3-(furan-2-yl)phenyl]piperidine-4-carboxamide
• IUPAC传统名: 1-{1H,4H,5H,6H-cyclopenta[c]pyrazole-3-carbonyl}-N-[3-(furan-2-yl)phenyl]piperidine-4-carboxamide
• 别名: N-[3-(2-furyl)phenyl]-1-(1,4,5,6-tetrahydrocyclopenta[c]pyrazol-3-ylcarbonyl)-4-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 13.553742
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.9479322
• LogD (pH = 7.4): 2.947936
• Log P: 2.9479363
• 摩尔折射率: 115.3442 cm^3
• 极化性: 43.54528 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: 2.2
• LOG S: -6.66
• 极化表面积: 91.23 Å^2
• 可自由旋转的化学键: 4