4-(2-fluorophenyl)-2-{4-[4-(4-fluorophenyl)piperazine-1-carbonyl]-5-methyl-1H-pyrazol-1-yl}pyrimidine

• ChemBase编号: 556938
• 分子式: C25H22F2N6O
• 平均质量: 460.4785864
• 单一同位素质量: 460.18231579
• SMILES: c1(c(n(c2nc(c3c(F)cccc3)ccn2)nc1)C)C(=O)N1CCN(c2ccc(cc2)F)CC1
• Canonical SMILES: Fc1ccc(cc1)N1CCN(CC1)C(=O)c1cnn(c1C)c1nccc(n1)c1ccccc1F
• InChI: InChI=1S/C25H22F2N6O/c1-17-21(24(34)32-14-12-31(13-15-32)19-8-6-18(26)7-9-19)16-29-33(17)25-28-11-10-23(30-25)20-4-2-3-5-22(20)27/h2-11,16H,12-15H2,1H3
• InChIKey: UDMPYYOKDIFCAZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(2-fluorophenyl)-2-{4-[4-(4-fluorophenyl)piperazine-1-carbonyl]-5-methyl-1H-pyrazol-1-yl}pyrimidine
• IUPAC传统名: 4-(2-fluorophenyl)-2-{4-[4-(4-fluorophenyl)piperazine-1-carbonyl]-5-methylpyrazol-1-yl}pyrimidine
• 别名: 4-(2-fluorophenyl)-2-(4-{[4-(4-fluorophenyl)-1-piperazinyl]carbonyl}-5-methyl-1H-pyrazol-1-yl)pyrimidine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 4.367667
• LogD (pH = 7.4): 4.3686013
• Log P: 4.3686132
• 摩尔折射率: 126.7971 cm^3
• 极化性: 47.21367 Å^3
• 极化表面积: 67.15 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: 5
• 质子供体: 0
• Log P: 3.28
• LOG S: -7.24
• 极化表面积: 67.15 Å^2
• 可自由旋转的化学键: 4