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

• ChemBase编号: 420721
• 分子式: C24H27FN6O2
• 平均质量: 450.5085832
• 单一同位素质量: 450.21795235
• SMILES: c1(c(n(c2nc(c(cn2)C)c2ccc(cc2)F)nc1)C(C)C)C(=O)N1CCN(C(=O)C)CC1
• Canonical SMILES: Fc1ccc(cc1)c1nc(ncc1C)n1ncc(c1C(C)C)C(=O)N1CCN(CC1)C(=O)C
• InChI: InChI=1S/C24H27FN6O2/c1-15(2)22-20(23(33)30-11-9-29(10-12-30)17(4)32)14-27-31(22)24-26-13-16(3)21(28-24)18-5-7-19(25)8-6-18/h5-8,13-15H,9-12H2,1-4H3
• InChIKey: IBODHXAPPXPWPY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-{1-[4-(4-fluorophenyl)-5-methylpyrimidin-2-yl]-5-(propan-2-yl)-1H-pyrazole-4-carbonyl}piperazin-1-yl)ethan-1-one
• IUPAC传统名: 1-(4-{1-[4-(4-fluorophenyl)-5-methylpyrimidin-2-yl]-5-isopropylpyrazole-4-carbonyl}piperazin-1-yl)ethanone
• 别名: 2-{4-[(4-acetyl-1-piperazinyl)carbonyl]-5-isopropyl-1H-pyrazol-1-yl}-4-(4-fluorophenyl)-5-methylpyrimidine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.9625945
• LogD (pH = 7.4): 2.962602
• Log P: 2.962602
• 摩尔折射率: 124.3902 cm^3
• 极化性: 47.14926 Å^3
• 极化表面积: 84.22 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: 2.5
• LOG S: -4.0
• 极化表面积: 84.22 Å^2
• 可自由旋转的化学键: 3