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

• ChemBase编号: 646555
• 分子式: C23H26FN5OS
• 平均质量: 439.5488432
• 单一同位素质量: 439.1842097
• SMILES: c1(n(ncc1)C1CCN(CC1)Cc1ccc(SC)cc1)NC(=O)Nc1cc(F)ccc1
• Canonical SMILES: CSc1ccc(cc1)CN1CCC(CC1)n1nccc1NC(=O)Nc1cccc(c1)F
• InChI: InChI=1S/C23H26FN5OS/c1-31-21-7-5-17(6-8-21)16-28-13-10-20(11-14-28)29-22(9-12-25-29)27-23(30)26-19-4-2-3-18(24)15-19/h2-9,12,15,20H,10-11,13-14,16H2,1H3,(H2,26,27,30)
• InChIKey: YADVCVXTSIQLIC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.34131
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.5268394
• LogD (pH = 7.4): 3.300946
• Log P: 4.1580048
• 摩尔折射率: 137.2485 cm^3
• 极化性: 46.791565 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: 4.19
• LOG S: -6.7
• 极化表面积: 62.19 Å^2
• 可自由旋转的化学键: 5