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

• ChemBase编号: 650818
• 分子式: C19H21ClF3N5O2
• 平均质量: 443.8505496
• 单一同位素质量: 443.13358728
• SMILES: c1(n(ncc1)C1CCN(C(=O)CCC(F)(F)F)CC1)NC(=O)Nc1c(Cl)cccc1
• Canonical SMILES: O=C(Nc1ccnn1C1CCN(CC1)C(=O)CCC(F)(F)F)Nc1ccccc1Cl
• InChI: InChI=1S/C19H21ClF3N5O2/c20-14-3-1-2-4-15(14)25-18(30)26-16-6-10-24-28(16)13-7-11-27(12-8-13)17(29)5-9-19(21,22)23/h1-4,6,10,13H,5,7-9,11-12H2,(H2,25,26,30)
• InChIKey: NBEWGTIKOAXIIT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.833768
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.8287554
• LogD (pH = 7.4): 2.8286648
• Log P: 2.8288174
• 摩尔折射率: 118.7478 cm^3
• 极化性: 39.27332 Å^3
• 极化表面积: 79.26 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: 0.92
• LOG S: -6.81
• 极化表面积: 79.26 Å^2
• 可自由旋转的化学键: 5