3-[4-methoxy-3-(trifluoromethyl)phenyl]-1H-pyrazole

• ChemBase编号: 371607
• 分子式: C11H9F3N2O
• 平均质量: 242.1971696
• 单一同位素质量: 242.06669758
• SMILES: c1(C(F)(F)F)cc(c2n[nH]cc2)ccc1OC
• Canonical SMILES: COc1ccc(cc1C(F)(F)F)c1n[nH]cc1
• InChI: InChI=1S/C11H9F3N2O/c1-17-10-3-2-7(9-4-5-15-16-9)6-8(10)11(12,13)14/h2-6H,1H3,(H,15,16)
• InChIKey: KUJFCKSXIFQPMD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[4-methoxy-3-(trifluoromethyl)phenyl]-1H-pyrazole
• IUPAC传统名: 3-[4-methoxy-3-(trifluoromethyl)phenyl]-1H-pyrazole
• 别名: 3-[4-methoxy-3-(trifluoromethyl)phenyl]-1H-pyrazole

理论计算性质

JChem

• Acid pKa: 14.854076
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.0304923
• LogD (pH = 7.4): 3.0306802
• Log P: 3.0306828
• 摩尔折射率: 56.9465 cm^3
• 极化性: 21.645739 Å^3
• 极化表面积: 37.91 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: 3.45
• LOG S: -3.91
• 极化表面积: 37.91 Å^2
• 可自由旋转的化学键: 2