2-{4-[3-(2-fluorophenyl)-1H-pyrazole-4-carbonyl]piperazin-1-yl}-1-(pyrrolidin-1-yl)ethan-1-one

• ChemBase编号: 441473
• 分子式: C20H24FN5O2
• 平均质量: 385.4352632
• 单一同位素质量: 385.19140325
• SMILES: c1(c(c2c(F)cccc2)n[nH]c1)C(=O)N1CCN(CC(=O)N2CCCC2)CC1
• Canonical SMILES: O=C(N1CCCC1)CN1CCN(CC1)C(=O)c1c[nH]nc1c1ccccc1F
• InChI: InChI=1S/C20H24FN5O2/c21-17-6-2-1-5-15(17)19-16(13-22-23-19)20(28)26-11-9-24(10-12-26)14-18(27)25-7-3-4-8-25/h1-2,5-6,13H,3-4,7-12,14H2,(H,22,23)
• InChIKey: BJGKJBIHEZWBLK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-[3-(2-fluorophenyl)-1H-pyrazole-4-carbonyl]piperazin-1-yl}-1-(pyrrolidin-1-yl)ethan-1-one
• IUPAC传统名: 2-{4-[3-(2-fluorophenyl)-1H-pyrazole-4-carbonyl]piperazin-1-yl}-1-(pyrrolidin-1-yl)ethanone
• 别名: 1-{[3-(2-fluorophenyl)-1H-pyrazol-4-yl]carbonyl}-4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazine

理论计算性质

JChem

• Acid pKa: 9.48219
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.65679675
• LogD (pH = 7.4): 1.1085677
• Log P: 1.1225097
• 摩尔折射率: 104.8891 cm^3
• 极化性: 40.294384 Å^3
• 极化表面积: 72.54 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: 1
• Log P: 1.41
• LOG S: -3.21
• 极化表面积: 72.54 Å^2
• 可自由旋转的化学键: 4