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

• ChemBase编号: 369235
• 分子式: C19H24ClN5O2S
• 平均质量: 421.94416
• 单一同位素质量: 421.13392371
• SMILES: c1(n(ncc1)C1CCN(C(=O)CCSC)CC1)NC(=O)Nc1c(Cl)cccc1
• Canonical SMILES: CSCCC(=O)N1CCC(CC1)n1nccc1NC(=O)Nc1ccccc1Cl
• InChI: InChI=1S/C19H24ClN5O2S/c1-28-13-9-18(26)24-11-7-14(8-12-24)25-17(6-10-21-25)23-19(27)22-16-5-3-2-4-15(16)20/h2-6,10,14H,7-9,11-13H2,1H3,(H2,22,23,27)
• InChIKey: ZVEMVRDLTBEESO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.833768
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.5516326
• LogD (pH = 7.4): 2.551542
• Log P: 2.5516946
• 摩尔折射率: 125.8178 cm^3
• 极化性: 42.93205 Å^3
• 极化表面积: 79.26 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: 1.74
• LOG S: -6.38
• 极化表面积: 79.26 Å^2
• 可自由旋转的化学键: 5