N-cyclopentyl-2-{4-[4-(3-fluorophenyl)-1H-pyrazol-5-yl]piperidin-1-yl}-2-oxoacetamide

• ChemBase编号: 861101
• 分子式: C21H25FN4O2
• 平均质量: 384.4472032
• 单一同位素质量: 384.19615428
• SMILES: c1(c([nH]nc1)C1CCN(C(=O)C(=O)NC2CCCC2)CC1)c1cc(F)ccc1
• Canonical SMILES: Fc1cccc(c1)c1cn[nH]c1C1CCN(CC1)C(=O)C(=O)NC1CCCC1
• InChI: InChI=1S/C21H25FN4O2/c22-16-5-3-4-15(12-16)18-13-23-25-19(18)14-8-10-26(11-9-14)21(28)20(27)24-17-6-1-2-7-17/h3-5,12-14,17H,1-2,6-11H2,(H,23,25)(H,24,27)
• InChIKey: JKCPQOUYQSYURR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopentyl-2-{4-[4-(3-fluorophenyl)-1H-pyrazol-5-yl]piperidin-1-yl}-2-oxoacetamide
• IUPAC传统名: N-cyclopentyl-2-{4-[4-(3-fluorophenyl)-2H-pyrazol-3-yl]piperidin-1-yl}-2-oxoacetamide
• 别名: N-cyclopentyl-2-{4-[4-(3-fluorophenyl)-1H-pyrazol-5-yl]piperidin-1-yl}-2-oxoacetamide

理论计算性质

JChem

• Acid pKa: 12.8399725
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.3553753
• LogD (pH = 7.4): 2.355439
• Log P: 2.355441
• 摩尔折射率: 104.9664 cm^3
• 极化性: 40.80144 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: 2.55
• LOG S: -4.18
• 极化表面积: 78.09 Å^2
• 可自由旋转的化学键: 4