1-(2-methylphenyl)-3-[1-(1-{[3-(methylsulfanyl)phenyl]methyl}piperidin-4-yl)-1H-pyrazol-5-yl]urea

• ChemBase编号: 552266
• 分子式: C24H29N5OS
• 平均质量: 435.58496
• 单一同位素质量: 435.20928157
• SMILES: c1(n(ncc1)C1CCN(Cc2cc(SC)ccc2)CC1)NC(=O)Nc1c(C)cccc1
• Canonical SMILES: CSc1cccc(c1)CN1CCC(CC1)n1nccc1NC(=O)Nc1ccccc1C
• InChI: InChI=1S/C24H29N5OS/c1-18-6-3-4-9-22(18)26-24(30)27-23-10-13-25-29(23)20-11-14-28(15-12-20)17-19-7-5-8-21(16-19)31-2/h3-10,13,16,20H,11-12,14-15,17H2,1-2H3,(H2,26,27,30)
• InChIKey: NOBROOUFYMFUME-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.707616
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.8185201
• LogD (pH = 7.4): 3.590727
• Log P: 4.528724
• 摩尔折射率: 142.0733 cm^3
• 极化性: 48.90503 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: 3.95
• LOG S: -6.75
• 极化表面积: 62.19 Å^2
• 可自由旋转的化学键: 5