{3-[1,5-dimethyl-3-(trifluoromethyl)-1H-pyrazol-4-yl]phenyl}methanol

• ChemBase编号: 322503
• 分子式: C13H13F3N2O
• 平均质量: 270.2503296
• 单一同位素质量: 270.09799771
• SMILES: c1(c(c(n(n1)C)C)c1cc(CO)ccc1)C(F)(F)F
• Canonical SMILES: OCc1cccc(c1)c1c(C)n(nc1C(F)(F)F)C
• InChI: InChI=1S/C13H13F3N2O/c1-8-11(10-5-3-4-9(6-10)7-19)12(13(14,15)16)17-18(8)2/h3-6,19H,7H2,1-2H3
• InChIKey: CTAJQNFVTYCLGT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {3-[1,5-dimethyl-3-(trifluoromethyl)-1H-pyrazol-4-yl]phenyl}methanol
• IUPAC传统名: {3-[1,5-dimethyl-3-(trifluoromethyl)pyrazol-4-yl]phenyl}methanol
• 别名: {3-[1,5-dimethyl-3-(trifluoromethyl)-1H-pyrazol-4-yl]phenyl}methanol

理论计算性质

JChem

• Acid pKa: 14.921481
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.7442398
• LogD (pH = 7.4): 2.7442415
• Log P: 2.7442417
• 摩尔折射率: 77.6649 cm^3
• 极化性: 25.08679 Å^3
• 极化表面积: 38.05 Å^2
• 可自由旋转的化学键: 3
• 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: -3.54
• 极化表面积: 38.05 Å^2
• 可自由旋转的化学键: 3