3-ethyl-1-[2-fluoro-6-(trifluoromethyl)phenyl]-3-[2-(1H-pyrazol-1-yl)ethyl]urea

• ChemBase编号: 759770
• 分子式: C15H16F4N4O
• 平均质量: 344.3073528
• 单一同位素质量: 344.12602403
• SMILES: c1(c(NC(=O)N(CCn2nccc2)CC)c(F)ccc1)C(F)(F)F
• Canonical SMILES: CCN(C(=O)Nc1c(F)cccc1C(F)(F)F)CCn1cccn1
• InChI: InChI=1S/C15H16F4N4O/c1-2-22(9-10-23-8-4-7-20-23)14(24)21-13-11(15(17,18)19)5-3-6-12(13)16/h3-8H,2,9-10H2,1H3,(H,21,24)
• InChIKey: PVZBDWKRWDEEGX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-ethyl-1-[2-fluoro-6-(trifluoromethyl)phenyl]-3-[2-(1H-pyrazol-1-yl)ethyl]urea
• IUPAC传统名: 3-ethyl-1-[2-fluoro-6-(trifluoromethyl)phenyl]-3-[2-(pyrazol-1-yl)ethyl]urea
• 别名: N-ethyl-N'-[2-fluoro-6-(trifluoromethyl)phenyl]-N-[2-(1H-pyrazol-1-yl)ethyl]urea

理论计算性质

JChem

• Acid pKa: 10.789409
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.9315674
• LogD (pH = 7.4): 2.9315321
• Log P: 2.9317021
• 摩尔折射率: 93.3222 cm^3
• 极化性: 29.23405 Å^3
• 极化表面积: 50.16 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: 1
• Log P: 2.77
• LOG S: -4.08
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 6