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

• ChemBase编号: 743886
• 分子式: C25H25FN6O2S
• 平均质量: 492.5684032
• 单一同位素质量: 492.17437329
• SMILES: c1(c(n(c2nc(c(cn2)C)c2ccc(cc2)F)nc1)c1sccc1)C(=O)N1CCN(CC1)CCO
• Canonical SMILES: OCCN1CCN(CC1)C(=O)c1cnn(c1c1cccs1)c1ncc(c(n1)c1ccc(cc1)F)C
• InChI: InChI=1S/C25H25FN6O2S/c1-17-15-27-25(29-22(17)18-4-6-19(26)7-5-18)32-23(21-3-2-14-35-21)20(16-28-32)24(34)31-10-8-30(9-11-31)12-13-33/h2-7,14-16,33H,8-13H2,1H3
• InChIKey: XLVCNEKSAKGFHN-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-(thiophen-2-yl)-1H-pyrazole-4-carbonyl}piperazin-1-yl)ethan-1-ol
• IUPAC传统名: 2-(4-{1-[4-(4-fluorophenyl)-5-methylpyrimidin-2-yl]-5-(thiophen-2-yl)pyrazole-4-carbonyl}piperazin-1-yl)ethanol
• 别名: 2-(4-{[1-[4-(4-fluorophenyl)-5-methyl-2-pyrimidinyl]-5-(2-thienyl)-1H-pyrazol-4-yl]carbonyl}-1-piperazinyl)ethanol

理论计算性质

JChem

• Acid pKa: 15.593097
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.1121247
• LogD (pH = 7.4): 3.2297246
• Log P: 3.3029234
• 摩尔折射率: 134.1696 cm^3
• 极化性: 52.237476 Å^3
• 极化表面积: 87.38 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 3.59
• LOG S: -5.24
• 极化表面积: 87.38 Å^2
• 可自由旋转的化学键: 6