2-(4-{1-[4-(2-fluorophenyl)pyrimidin-2-yl]-5-methyl-1H-pyrazole-4-carbonyl}piperazin-1-yl)phenol

• ChemBase编号: 587703
• 分子式: C25H23FN6O2
• 平均质量: 458.4875232
• 单一同位素质量: 458.18665223
• SMILES: c1(c(n(c2nc(c3c(F)cccc3)ccn2)nc1)C)C(=O)N1CCN(c2c(O)cccc2)CC1
• Canonical SMILES: Oc1ccccc1N1CCN(CC1)C(=O)c1cnn(c1C)c1nccc(n1)c1ccccc1F
• InChI: InChI=1S/C25H23FN6O2/c1-17-19(24(34)31-14-12-30(13-15-31)22-8-4-5-9-23(22)33)16-28-32(17)25-27-11-10-21(29-25)18-6-2-3-7-20(18)26/h2-11,16,33H,12-15H2,1H3
• InChIKey: VZAFKKQMNGSGMW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-{1-[4-(2-fluorophenyl)pyrimidin-2-yl]-5-methyl-1H-pyrazole-4-carbonyl}piperazin-1-yl)phenol
• IUPAC传统名: 2-(4-{1-[4-(2-fluorophenyl)pyrimidin-2-yl]-5-methylpyrazole-4-carbonyl}piperazin-1-yl)phenol
• 别名: 2-[4-({1-[4-(2-fluorophenyl)-2-pyrimidinyl]-5-methyl-1H-pyrazol-4-yl}carbonyl)-1-piperazinyl]phenol

理论计算性质

JChem

• Acid pKa: 10.1981945
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 3.922029
• LogD (pH = 7.4): 3.9216537
• Log P: 3.9223459
• 摩尔折射率: 128.5616 cm^3
• 极化性: 48.15067 Å^3
• 极化表面积: 87.38 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: 6
• 质子供体: 1
• Log P: 2.76
• LOG S: -6.57
• 极化表面积: 87.38 Å^2
• 可自由旋转的化学键: 4