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

• ChemBase编号: 389829
• 分子式: C26H25FN6O2
• 平均质量: 472.5141032
• 单一同位素质量: 472.20230229
• SMILES: c1(c(n(c2nc(c(cn2)C)c2ccc(cc2)F)nc1)C)C(=O)N1CCN(c2c(O)cccc2)CC1
• Canonical SMILES: Fc1ccc(cc1)c1nc(ncc1C)n1ncc(c1C)C(=O)N1CCN(CC1)c1ccccc1O
• InChI: InChI=1S/C26H25FN6O2/c1-17-15-28-26(30-24(17)19-7-9-20(27)10-8-19)33-18(2)21(16-29-33)25(35)32-13-11-31(12-14-32)22-5-3-4-6-23(22)34/h3-10,15-16,34H,11-14H2,1-2H3
• InChIKey: VZZZLIXBYLAUJJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-{1-[4-(4-fluorophenyl)-5-methylpyrimidin-2-yl]-5-methyl-1H-pyrazole-4-carbonyl}piperazin-1-yl)phenol
• IUPAC传统名: 2-(4-{1-[4-(4-fluorophenyl)-5-methylpyrimidin-2-yl]-5-methylpyrazole-4-carbonyl}piperazin-1-yl)phenol
• 别名: 2-[4-({1-[4-(4-fluorophenyl)-5-methyl-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): 4.4354506
• LogD (pH = 7.4): 4.4350753
• Log P: 4.435767
• 摩尔折射率: 133.6028 cm^3
• 极化性: 49.902927 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: 2.96
• LOG S: -7.22
• 极化表面积: 87.38 Å^2
• 可自由旋转的化学键: 4