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

• ChemBase编号: 682882
• 分子式: C22H25FN6O
• 平均质量: 408.4719032
• 单一同位素质量: 408.20738767
• SMILES: c1(c(n(c2nc(c3c(F)cccc3)ccn2)nc1)C)C(=O)N1CCN(CC1)C(C)C
• Canonical SMILES: CC(N1CCN(CC1)C(=O)c1cnn(c1C)c1nccc(n1)c1ccccc1F)C
• InChI: InChI=1S/C22H25FN6O/c1-15(2)27-10-12-28(13-11-27)21(30)18-14-25-29(16(18)3)22-24-9-8-20(26-22)17-6-4-5-7-19(17)23/h4-9,14-15H,10-13H2,1-3H3
• InChIKey: FTFWNBBKOQNRMK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(2-fluorophenyl)-2-{5-methyl-4-[4-(propan-2-yl)piperazine-1-carbonyl]-1H-pyrazol-1-yl}pyrimidine
• IUPAC传统名: 4-(2-fluorophenyl)-2-[4-(4-isopropylpiperazine-1-carbonyl)-5-methylpyrazol-1-yl]pyrimidine
• 别名: 4-(2-fluorophenyl)-2-{4-[(4-isopropyl-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): 1.3449501
• LogD (pH = 7.4): 2.8700805
• Log P: 3.1081738
• 摩尔折射率: 115.2496 cm^3
• 极化性: 43.854572 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: 6
• 质子供体: 0
• Log P: 3.21
• LOG S: -3.65
• 极化表面积: 67.15 Å^2
• 可自由旋转的化学键: 3