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

• ChemBase编号: 418580
• 分子式: C20H28ClN5O2
• 平均质量: 405.92162
• 单一同位素质量: 405.19315284
• SMILES: c1(n(ncc1)C1CCN(CC(CO)(C)C)CC1)NC(=O)Nc1c(Cl)cccc1
• Canonical SMILES: OCC(CN1CCC(CC1)n1nccc1NC(=O)Nc1ccccc1Cl)(C)C
• InChI: InChI=1S/C20H28ClN5O2/c1-20(2,14-27)13-25-11-8-15(9-12-25)26-18(7-10-22-26)24-19(28)23-17-6-4-3-5-16(17)21/h3-7,10,15,27H,8-9,11-14H2,1-2H3,(H2,23,24,28)
• InChIKey: GRGOUQISPPNVIE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.840745
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -0.61332756
• LogD (pH = 7.4): 0.9598452
• Log P: 2.5064344
• 摩尔折射率: 124.3824 cm^3
• 极化性: 42.54694 Å^3
• 极化表面积: 82.42 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: 5
• 质子供体: 3
• Log P: 2.29
• LOG S: -4.88
• 极化表面积: 82.42 Å^2
• 可自由旋转的化学键: 6