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

• ChemBase编号: 846642
• 分子式: C20H26F3N5O
• 平均质量: 409.4485496
• 单一同位素质量: 409.20894514
• SMILES: c1(n(ncc1)C1CCN(C(CC(F)(F)F)C)CC1)NC(=O)Nc1c(C)cccc1
• Canonical SMILES: O=C(Nc1ccnn1C1CCN(CC1)C(CC(F)(F)F)C)Nc1ccccc1C
• InChI: InChI=1S/C20H26F3N5O/c1-14-5-3-4-6-17(14)25-19(29)26-18-7-10-24-28(18)16-8-11-27(12-9-16)15(2)13-20(21,22)23/h3-7,10,15-16H,8-9,11-13H2,1-2H3,(H2,25,26,29)
• InChIKey: ODEKCHKEMMJQFM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.707639
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.80603224
• LogD (pH = 7.4): 2.5965805
• Log P: 3.5845697
• 摩尔折射率: 119.0225 cm^3
• 极化性: 39.184 Å^3
• 极化表面积: 62.19 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: 4
• 质子供体: 2
• Log P: 2.38
• LOG S: -6.05
• 极化表面积: 62.19 Å^2
• 可自由旋转的化学键: 5