1-[2-({[3-(2,5-dimethylthiophen-3-yl)-1-(2-fluorophenyl)-1H-pyrazol-4-yl]methyl}amino)ethyl]piperidin-2-one

• ChemBase编号: 353405
• 分子式: C23H27FN4OS
• 平均质量: 426.5500832
• 单一同位素质量: 426.18896072
• SMILES: n1(nc(c2c(sc(c2)C)C)c(c1)CNCCN1C(=O)CCCC1)c1c(F)cccc1
• Canonical SMILES: O=C1CCCCN1CCNCc1cn(nc1c1cc(sc1C)C)c1ccccc1F
• InChI: InChI=1S/C23H27FN4OS/c1-16-13-19(17(2)30-16)23-18(14-25-10-12-27-11-6-5-9-22(27)29)15-28(26-23)21-8-4-3-7-20(21)24/h3-4,7-8,13,15,25H,5-6,9-12,14H2,1-2H3
• InChIKey: DXSWREFTJDXWFB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-({[3-(2,5-dimethylthiophen-3-yl)-1-(2-fluorophenyl)-1H-pyrazol-4-yl]methyl}amino)ethyl]piperidin-2-one
• IUPAC传统名: 1-[2-({[3-(2,5-dimethylthiophen-3-yl)-1-(2-fluorophenyl)pyrazol-4-yl]methyl}amino)ethyl]piperidin-2-one
• 别名: 1-[2-({[3-(2,5-dimethyl-3-thienyl)-1-(2-fluorophenyl)-1H-pyrazol-4-yl]methyl}amino)ethyl]-2-piperidinone

理论计算性质

Provided by Chembridge

• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 7
• 质子受体: 4
• 质子供体: 1
• Log P: 4.58
• LOG S: -5.4

JChem

• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.808486
• LogD (pH = 7.4): 3.3620183
• Log P: 4.782465
• 摩尔折射率: 119.6533 cm^3
• 极化性: 46.92555 Å^3
• 极化表面积: 50.16 Å^2