3-ethyl-3-[2-(1H-pyrazol-1-yl)ethyl]-1-[2-(trifluoromethoxy)phenyl]urea

• ChemBase编号: 495035
• 分子式: C15H17F3N4O2
• 平均质量: 342.3162896
• 单一同位素质量: 342.13036046
• SMILES: C(=O)(Nc1c(OC(F)(F)F)cccc1)N(CCn1nccc1)CC
• Canonical SMILES: CCN(C(=O)Nc1ccccc1OC(F)(F)F)CCn1cccn1
• InChI: InChI=1S/C15H17F3N4O2/c1-2-21(10-11-22-9-5-8-19-22)14(23)20-12-6-3-4-7-13(12)24-15(16,17)18/h3-9H,2,10-11H2,1H3,(H,20,23)
• InChIKey: ZPRCOPQDKZGPKD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-ethyl-3-[2-(1H-pyrazol-1-yl)ethyl]-1-[2-(trifluoromethoxy)phenyl]urea
• IUPAC传统名: 3-ethyl-3-[2-(pyrazol-1-yl)ethyl]-1-[2-(trifluoromethoxy)phenyl]urea
• 别名: N-ethyl-N-[2-(1H-pyrazol-1-yl)ethyl]-N'-[2-(trifluoromethoxy)phenyl]urea

理论计算性质

JChem

• Acid pKa: 11.697901
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.3421304
• LogD (pH = 7.4): 3.3422408
• Log P: 3.3422632
• 摩尔折射率: 90.2024 cm^3
• 极化性: 30.174393 Å^3
• 极化表面积: 59.39 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: 3
• 质子供体: 1
• Log P: 2.7
• LOG S: -4.0
• 极化表面积: 59.39 Å^2
• 可自由旋转的化学键: 7