1-[3-(cyclohexylsulfanyl)propyl]-3-(1,3-dimethyl-1H-pyrazol-4-yl)urea

• ChemBase编号: 751186
• 分子式: C15H26N4OS
• 平均质量: 310.45814
• 单一同位素质量: 310.18273247
• SMILES: c1(c(nn(c1)C)C)NC(=O)NCCCSC1CCCCC1
• Canonical SMILES: O=C(Nc1cn(nc1C)C)NCCCSC1CCCCC1
• InChI: InChI=1S/C15H26N4OS/c1-12-14(11-19(2)18-12)17-15(20)16-9-6-10-21-13-7-4-3-5-8-13/h11,13H,3-10H2,1-2H3,(H2,16,17,20)
• InChIKey: QRKCTPMIJWQINL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[3-(cyclohexylsulfanyl)propyl]-3-(1,3-dimethyl-1H-pyrazol-4-yl)urea
• IUPAC传统名: 1-[3-(cyclohexylsulfanyl)propyl]-3-(1,3-dimethylpyrazol-4-yl)urea
• 别名: N-[3-(cyclohexylthio)propyl]-N'-(1,3-dimethyl-1H-pyrazol-4-yl)urea

理论计算性质

JChem

• Acid pKa: 11.311497
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 2.2600281
• LogD (pH = 7.4): 2.2602143
• Log P: 2.260268
• 摩尔折射率: 100.9392 cm^3
• 极化性: 33.746876 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: 3.14
• LOG S: -4.15
• 极化表面积: 58.95 Å^2
• 可自由旋转的化学键: 6