5-(2-{4-[4-(3-fluorophenyl)-1H-pyrazol-5-yl]piperidin-1-yl}-2-oxoethyl)pyrrolidin-2-one

• ChemBase编号: 725810
• 分子式: C20H23FN4O2
• 平均质量: 370.4206232
• 单一同位素质量: 370.18050422
• SMILES: c1(c([nH]nc1)C1CCN(C(=O)CC2NC(=O)CC2)CC1)c1cc(F)ccc1
• Canonical SMILES: O=C1CCC(N1)CC(=O)N1CCC(CC1)c1[nH]ncc1c1cccc(c1)F
• InChI: InChI=1S/C20H23FN4O2/c21-15-3-1-2-14(10-15)17-12-22-24-20(17)13-6-8-25(9-7-13)19(27)11-16-4-5-18(26)23-16/h1-3,10,12-13,16H,4-9,11H2,(H,22,24)(H,23,26)
• InChIKey: ZPIWWPBZGMZHRL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.814366
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.0428452
• LogD (pH = 7.4): 1.0429102
• Log P: 1.0429112
• 摩尔折射率: 100.1078 cm^3
• 极化性: 38.96362 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: 0.58
• LOG S: -2.4
• 极化表面积: 78.09 Å^2
• 可自由旋转的化学键: 4