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

• ChemBase编号: 378235
• 分子式: C21H21FN6O2
• 平均质量: 408.4288432
• 单一同位素质量: 408.17100216
• SMILES: c1(c(n(c2nc(c3c(F)cccc3)ccn2)nc1)C)C(=O)N1CCN(C(=O)C)CC1
• Canonical SMILES: CC(=O)N1CCN(CC1)C(=O)c1cnn(c1C)c1nccc(n1)c1ccccc1F
• InChI: InChI=1S/C21H21FN6O2/c1-14-17(20(30)27-11-9-26(10-12-27)15(2)29)13-24-28(14)21-23-8-7-19(25-21)16-5-3-4-6-18(16)22/h3-8,13H,9-12H2,1-2H3
• InChIKey: JEUMVAWSKPRFMP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.5616761
• LogD (pH = 7.4): 1.5616852
• Log P: 1.5616853
• 摩尔折射率: 110.3534 cm^3
• 极化性: 41.727684 Å^3
• 极化表面积: 84.22 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: 6
• 质子供体: 0
• Log P: 1.38
• LOG S: -3.21
• 极化表面积: 84.22 Å^2
• 可自由旋转的化学键: 3