3-[2-(1-methyl-1H-pyrazol-5-yl)ethyl]-1-[2-(propan-2-ylsulfanyl)phenyl]urea

• ChemBase编号: 446233
• 分子式: C16H22N4OS
• 平均质量: 318.43708
• 单一同位素质量: 318.15143234
• SMILES: n1(nccc1CCNC(=O)Nc1c(SC(C)C)cccc1)C
• Canonical SMILES: O=C(Nc1ccccc1SC(C)C)NCCc1ccnn1C
• InChI: InChI=1S/C16H22N4OS/c1-12(2)22-15-7-5-4-6-14(15)19-16(21)17-10-8-13-9-11-18-20(13)3/h4-7,9,11-12H,8,10H2,1-3H3,(H2,17,19,21)
• InChIKey: AEJVBBGRMHBFPX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[2-(1-methyl-1H-pyrazol-5-yl)ethyl]-1-[2-(propan-2-ylsulfanyl)phenyl]urea
• IUPAC传统名: 1-[2-(isopropylsulfanyl)phenyl]-3-[2-(2-methylpyrazol-3-yl)ethyl]urea
• 别名: N-[2-(isopropylthio)phenyl]-N'-[2-(1-methyl-1H-pyrazol-5-yl)ethyl]urea

理论计算性质

JChem

• Acid pKa: 12.573727
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 2.4273064
• LogD (pH = 7.4): 2.4274206
• Log P: 2.427425
• 摩尔折射率: 104.778 cm^3
• 极化性: 34.917313 Å^3
• 极化表面积: 58.95 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: 2
• 质子供体: 2
• Log P: 2.39
• LOG S: -3.56
• 极化表面积: 58.95 Å^2
• 可自由旋转的化学键: 6