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

• ChemBase编号: 690774
• 分子式: C18H22ClN5O2S
• 平均质量: 407.91758
• 单一同位素质量: 407.11827365
• SMILES: c1(n(ncc1)C1CCN(C(=O)CSC)CC1)NC(=O)Nc1c(Cl)cccc1
• Canonical SMILES: CSCC(=O)N1CCC(CC1)n1nccc1NC(=O)Nc1ccccc1Cl
• InChI: InChI=1S/C18H22ClN5O2S/c1-27-12-17(25)23-10-7-13(8-11-23)24-16(6-9-20-24)22-18(26)21-15-5-3-2-4-14(15)19/h2-6,9,13H,7-8,10-12H2,1H3,(H2,21,22,26)
• InChIKey: GAOANGUSOWBYAJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-chlorophenyl)-3-(1-{1-[2-(methylsulfanyl)acetyl]piperidin-4-yl}-1H-pyrazol-5-yl)urea
• IUPAC传统名: 1-(2-chlorophenyl)-3-(2-{1-[2-(methylsulfanyl)acetyl]piperidin-4-yl}pyrazol-3-yl)urea
• 别名: N-(2-chlorophenyl)-N'-(1-{1-[(methylthio)acetyl]-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): 2.107064
• LogD (pH = 7.4): 2.1069732
• Log P: 2.107126
• 摩尔折射率: 121.2168 cm^3
• 极化性: 41.101505 Å^3
• 极化表面积: 79.26 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.47
• LOG S: -5.91
• 极化表面积: 79.26 Å^2
• 可自由旋转的化学键: 4