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

• ChemBase编号: 378258
• 分子式: C20H23FN4O2
• 平均质量: 370.4206232
• 单一同位素质量: 370.18050422
• SMILES: c1(c(c2ccc(cc2)F)cn[nH]1)C1CN(C(=O)CN2C(=O)CCC2)CCC1
• Canonical SMILES: Fc1ccc(cc1)c1cn[nH]c1C1CCCN(C1)C(=O)CN1CCCC1=O
• InChI: InChI=1S/C20H23FN4O2/c21-16-7-5-14(6-8-16)17-11-22-23-20(17)15-3-1-9-24(12-15)19(27)13-25-10-2-4-18(25)26/h5-8,11,15H,1-4,9-10,12-13H2,(H,22,23)
• InChIKey: OQBXOUWRBULGNC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.369986
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.011298
• LogD (pH = 7.4): 1.0113633
• Log P: 1.0113642
• 摩尔折射率: 100.5361 cm^3
• 极化性: 38.96081 Å^3
• 极化表面积: 69.3 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: 1
• Log P: 1.8
• LOG S: -3.44
• 极化表面积: 69.3 Å^2
• 可自由旋转的化学键: 4