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

• ChemBase编号: 479570
• 分子式: C20H29N5OS
• 平均质量: 387.54216
• 单一同位素质量: 387.20928157
• SMILES: c1(n(ncc1)C1CCN(CC1)CCCSC)NC(=O)Nc1c(C)cccc1
• Canonical SMILES: CSCCCN1CCC(CC1)n1nccc1NC(=O)Nc1ccccc1C
• InChI: InChI=1S/C20H29N5OS/c1-16-6-3-4-7-18(16)22-20(26)23-19-8-11-21-25(19)17-9-13-24(14-10-17)12-5-15-27-2/h3-4,6-8,11,17H,5,9-10,12-15H2,1-2H3,(H2,22,23,26)
• InChIKey: URCVLDFLKOIRCC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.709002
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.12658502
• LogD (pH = 7.4): 1.3279638
• Log P: 3.1842701
• 摩尔折射率: 126.5391 cm^3
• 极化性: 43.00976 Å^3
• 极化表面积: 62.19 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: 4
• 质子供体: 2
• Log P: 2.73
• LOG S: -5.97
• 极化表面积: 62.19 Å^2
• 可自由旋转的化学键: 6