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

• ChemBase编号: 732612
• 分子式: C24H29N5O2S
• 平均质量: 451.58436
• 单一同位素质量: 451.20419619
• SMILES: c1(n(ncc1)C1CCN(Cc2cc(SC)ccc2)CC1)NC(=O)Nc1c(OC)cccc1
• Canonical SMILES: COc1ccccc1NC(=O)Nc1ccnn1C1CCN(CC1)Cc1cccc(c1)SC
• InChI: InChI=1S/C24H29N5O2S/c1-31-22-9-4-3-8-21(22)26-24(30)27-23-10-13-25-29(23)19-11-14-28(15-12-19)17-18-6-5-7-20(16-18)32-2/h3-10,13,16,19H,11-12,14-15,17H2,1-2H3,(H2,26,27,30)
• InChIKey: JKPAOQARXLRNOD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.722811
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.1474518
• LogD (pH = 7.4): 2.9194891
• Log P: 3.8576314
• 摩尔折射率: 143.4953 cm^3
• 极化性: 49.654247 Å^3
• 极化表面积: 71.42 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 3.95
• LOG S: -6.23
• 极化表面积: 71.42 Å^2
• 可自由旋转的化学键: 5