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

• ChemBase编号: 587200
• 分子式: C25H23FN6O2S
• 平均质量: 490.5525232
• 单一同位素质量: 490.15872323
• SMILES: c1(c(n(c2nc(c(cn2)C)c2ccc(cc2)F)nc1)c1sccc1)C(=O)N1CCN(C(=O)C)CC1
• Canonical SMILES: Fc1ccc(cc1)c1nc(ncc1C)n1ncc(c1c1cccs1)C(=O)N1CCN(CC1)C(=O)C
• InChI: InChI=1S/C25H23FN6O2S/c1-16-14-27-25(29-22(16)18-5-7-19(26)8-6-18)32-23(21-4-3-13-35-21)20(15-28-32)24(34)31-11-9-30(10-12-31)17(2)33/h3-8,13-15H,9-12H2,1-2H3
• InChIKey: UMZWYHVZJRVVTM-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-(thiophen-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-(thiophen-2-yl)pyrazole-4-carbonyl}piperazin-1-yl)ethanone
• 别名: 2-[4-[(4-acetyl-1-piperazinyl)carbonyl]-5-(2-thienyl)-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): 3.2199183
• LogD (pH = 7.4): 3.21992
• Log P: 3.21992
• 摩尔折射率: 132.1485 cm^3
• 极化性: 51.306458 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: 3.26
• LOG S: -5.1
• 极化表面积: 84.22 Å^2
• 可自由旋转的化学键: 4