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

• ChemBase编号: 760893
• 分子式: C20H20FN5O2
• 平均质量: 381.4035032
• 单一同位素质量: 381.16010313
• SMILES: c1(c(c2ccc(cc2)F)cn[nH]1)C1CN(C(=O)Cn2c(=O)nccc2)CCC1
• Canonical SMILES: Fc1ccc(cc1)c1cn[nH]c1C1CCCN(C1)C(=O)Cn1cccnc1=O
• InChI: InChI=1S/C20H20FN5O2/c21-16-6-4-14(5-7-16)17-11-23-24-19(17)15-3-1-9-25(12-15)18(27)13-26-10-2-8-22-20(26)28/h2,4-8,10-11,15H,1,3,9,12-13H2,(H,23,24)
• InChIKey: NFIGLFLVVHCHLO-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)-1,2-dihydropyrimidin-2-one
• IUPAC传统名: 1-(2-{3-[4-(4-fluorophenyl)-2H-pyrazol-3-yl]piperidin-1-yl}-2-oxoethyl)pyrimidin-2-one
• 别名: 1-(2-{3-[4-(4-fluorophenyl)-1H-pyrazol-5-yl]piperidin-1-yl}-2-oxoethyl)pyrimidin-2(1H)-one

理论计算性质

JChem

• Acid pKa: 14.364052
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.9445007
• LogD (pH = 7.4): 0.9445662
• Log P: 0.9445671
• 摩尔折射率: 103.357 cm^3
• 极化性: 39.453876 Å^3
• 极化表面积: 81.66 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: 1.47
• LOG S: -3.24
• 极化表面积: 83.88 Å^2
• 可自由旋转的化学键: 4