1-(4-fluoro-3-methoxyphenyl)-3-{2-[5-methyl-3-(trifluoromethyl)-1H-pyrazol-1-yl]ethyl}urea

• ChemBase编号: 590335
• 分子式: C15H16F4N4O2
• 平均质量: 360.3067528
• 单一同位素质量: 360.12093865
• SMILES: c1(nn(c(c1)C)CCNC(=O)Nc1cc(c(cc1)F)OC)C(F)(F)F
• Canonical SMILES: COc1cc(ccc1F)NC(=O)NCCn1nc(cc1C)C(F)(F)F
• InChI: InChI=1S/C15H16F4N4O2/c1-9-7-13(15(17,18)19)22-23(9)6-5-20-14(24)21-10-3-4-11(16)12(8-10)25-2/h3-4,7-8H,5-6H2,1-2H3,(H2,20,21,24)
• InChIKey: HVCBJRYIIBYTPR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-fluoro-3-methoxyphenyl)-3-{2-[5-methyl-3-(trifluoromethyl)-1H-pyrazol-1-yl]ethyl}urea
• IUPAC传统名: 1-(4-fluoro-3-methoxyphenyl)-3-{2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethyl}urea
• 别名: N-(4-fluoro-3-methoxyphenyl)-N'-{2-[5-methyl-3-(trifluoromethyl)-1H-pyrazol-1-yl]ethyl}urea

理论计算性质

JChem

• Acid pKa: 13.448657
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.778955
• LogD (pH = 7.4): 2.778958
• Log P: 2.7789586
• 摩尔折射率: 94.9178 cm^3
• 极化性: 29.933563 Å^3
• 极化表面积: 68.18 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: 3
• 质子供体: 2
• Log P: 3.41
• LOG S: -4.74
• 极化表面积: 68.18 Å^2
• 可自由旋转的化学键: 6