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

• ChemBase编号: 684482
• 分子式: C22H23ClFN5O
• 平均质量: 427.9023232
• 单一同位素质量: 427.15751628
• SMILES: c1(n(ncc1)C1CCN(CC1)Cc1ccc(F)cc1)NC(=O)Nc1c(Cl)cccc1
• Canonical SMILES: O=C(Nc1ccnn1C1CCN(CC1)Cc1ccc(cc1)F)Nc1ccccc1Cl
• InChI: InChI=1S/C22H23ClFN5O/c23-19-3-1-2-4-20(19)26-22(30)27-21-9-12-25-29(21)18-10-13-28(14-11-18)15-16-5-7-17(24)8-6-16/h1-9,12,18H,10-11,13-15H2,(H2,26,27,30)
• InChIKey: KKQUCVNADUKOBY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.834449
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.6470739
• LogD (pH = 7.4): 3.4132369
• Log P: 4.133832
• 摩尔折射率: 129.2944 cm^3
• 极化性: 43.811195 Å^3
• 极化表面积: 62.19 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: 4
• 质子供体: 2
• Log P: 3.78
• LOG S: -6.46
• 极化表面积: 62.19 Å^2
• 可自由旋转的化学键: 5