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

• ChemBase编号: 533965
• 分子式: C20H28ClN5OS
• 平均质量: 421.98722
• 单一同位素质量: 421.17030922
• SMILES: c1(n(ncc1)C1CCN(CC1)C(CCSC)C)NC(=O)Nc1c(Cl)cccc1
• Canonical SMILES: CSCCC(N1CCC(CC1)n1nccc1NC(=O)Nc1ccccc1Cl)C
• InChI: InChI=1S/C20H28ClN5OS/c1-15(10-14-28-2)25-12-8-16(9-13-25)26-19(7-11-22-26)24-20(27)23-18-6-4-3-5-17(18)21/h3-7,11,15-16H,8-10,12-14H2,1-2H3,(H2,23,24,27)
• InChIKey: SLOICIAEJPNBRW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.853476
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.3096556
• LogD (pH = 7.4): 1.604753
• Log P: 3.5162067
• 摩尔折射率: 130.7215 cm^3
• 极化性: 44.972256 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: 3.29
• LOG S: -6.32
• 极化表面积: 62.19 Å^2
• 可自由旋转的化学键: 6