1-(2-methoxyphenyl)-3-{1-[1-(4,4,4-trifluorobutanoyl)piperidin-4-yl]-1H-pyrazol-5-yl}urea

• ChemBase编号: 860174
• 分子式: C20H24F3N5O3
• 平均质量: 439.4314696
• 单一同位素质量: 439.18312431
• SMILES: c1(n(ncc1)C1CCN(C(=O)CCC(F)(F)F)CC1)NC(=O)Nc1c(OC)cccc1
• Canonical SMILES: COc1ccccc1NC(=O)Nc1ccnn1C1CCN(CC1)C(=O)CCC(F)(F)F
• InChI: InChI=1S/C20H24F3N5O3/c1-31-16-5-3-2-4-15(16)25-19(30)26-17-7-11-24-28(17)14-8-12-27(13-9-14)18(29)6-10-20(21,22)23/h2-5,7,11,14H,6,8-10,12-13H2,1H3,(H2,25,26,30)
• InChIKey: QNOSCTMTKWYBOD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-methoxyphenyl)-3-{1-[1-(4,4,4-trifluorobutanoyl)piperidin-4-yl]-1H-pyrazol-5-yl}urea
• IUPAC传统名: 1-(2-methoxyphenyl)-3-{2-[1-(4,4,4-trifluorobutanoyl)piperidin-4-yl]pyrazol-3-yl}urea
• 别名: N-(2-methoxyphenyl)-N'-{1-[1-(4,4,4-trifluorobutanoyl)-4-piperidinyl]-1H-pyrazol-5-yl}urea

理论计算性质

JChem

• Acid pKa: 10.721219
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.0670388
• LogD (pH = 7.4): 2.0669038
• Log P: 2.0671015
• 摩尔折射率: 120.4062 cm^3
• 极化性: 39.859684 Å^3
• 极化表面积: 88.49 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 0.67
• LOG S: -6.14
• 极化表面积: 88.49 Å^2
• 可自由旋转的化学键: 5