4-{4-[1-(2-fluorophenyl)-1H-pyrazol-4-yl]pyrimidin-2-yl}-1-methylpiperazin-2-one

• ChemBase编号: 834781
• 分子式: C18H17FN6O
• 平均质量: 352.3655832
• 单一同位素质量: 352.14478741
• SMILES: n1(ncc(c1)c1nc(N2CC(=O)N(CC2)C)ncc1)c1c(F)cccc1
• Canonical SMILES: O=C1CN(CCN1C)c1nccc(n1)c1cnn(c1)c1ccccc1F
• InChI: InChI=1S/C18H17FN6O/c1-23-8-9-24(12-17(23)26)18-20-7-6-15(22-18)13-10-21-25(11-13)16-5-3-2-4-14(16)19/h2-7,10-11H,8-9,12H2,1H3
• InChIKey: UWYNOIZAMJAZRK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{4-[1-(2-fluorophenyl)-1H-pyrazol-4-yl]pyrimidin-2-yl}-1-methylpiperazin-2-one
• IUPAC传统名: 4-{4-[1-(2-fluorophenyl)pyrazol-4-yl]pyrimidin-2-yl}-1-methylpiperazin-2-one
• 别名: 4-{4-[1-(2-fluorophenyl)-1H-pyrazol-4-yl]pyrimidin-2-yl}-1-methylpiperazin-2-one

理论计算性质

JChem

• Acid pKa: 18.489935
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.0438528
• LogD (pH = 7.4): 2.0450146
• Log P: 2.0450294
• 摩尔折射率: 96.1704 cm^3
• 极化性: 37.060127 Å^3
• 极化表面积: 67.15 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.43
• LOG S: -3.85
• 极化表面积: 67.15 Å^2
• 可自由旋转的化学键: 3