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

• ChemBase编号: 706215
• 分子式: C22H31ClN6O
• 平均质量: 430.97414
• 单一同位素质量: 430.22478732
• SMILES: c1(n(ncc1)C1CCN(C2CCN(CC2)CC)CC1)NC(=O)Nc1c(Cl)cccc1
• Canonical SMILES: CCN1CCC(CC1)N1CCC(CC1)n1nccc1NC(=O)Nc1ccccc1Cl
• InChI: InChI=1S/C22H31ClN6O/c1-2-27-13-8-17(9-14-27)28-15-10-18(11-16-28)29-21(7-12-24-29)26-22(30)25-20-6-4-3-5-19(20)23/h3-7,12,17-18H,2,8-11,13-16H2,1H3,(H2,25,26,30)
• InChIKey: XIIMYALKWAWUJX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.879163
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.6297848
• LogD (pH = 7.4): -0.056247246
• Log P: 2.3512785
• 摩尔折射率: 134.6651 cm^3
• 极化性: 46.390873 Å^3
• 极化表面积: 65.43 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 2.35
• LOG S: -5.13
• 极化表面积: 65.43 Å^2
• 可自由旋转的化学键: 4