2-(3-{3-[5-(trifluoromethyl)pyridin-2-yl]phenyl}-1H-pyrazol-1-yl)ethan-1-ol

• ChemBase编号: 416791
• 分子式: C17H14F3N3O
• 平均质量: 333.3077696
• 单一同位素质量: 333.10889674
• SMILES: n1c(ccn1CCO)c1cc(c2ncc(C(F)(F)F)cc2)ccc1
• Canonical SMILES: OCCn1ccc(n1)c1cccc(c1)c1ccc(cn1)C(F)(F)F
• InChI: InChI=1S/C17H14F3N3O/c18-17(19,20)14-4-5-15(21-11-14)12-2-1-3-13(10-12)16-6-7-23(22-16)8-9-24/h1-7,10-11,24H,8-9H2
• InChIKey: ZQAUZOVILNABSA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3-{3-[5-(trifluoromethyl)pyridin-2-yl]phenyl}-1H-pyrazol-1-yl)ethan-1-ol
• IUPAC传统名: 2-(3-{3-[5-(trifluoromethyl)pyridin-2-yl]phenyl}pyrazol-1-yl)ethanol
• 别名: 2-(3-{3-[5-(trifluoromethyl)-2-pyridinyl]phenyl}-1H-pyrazol-1-yl)ethanol

理论计算性质

JChem

• Acid pKa: 15.39937
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.4344153
• LogD (pH = 7.4): 3.4372945
• Log P: 3.4373312
• 摩尔折射率: 94.5989 cm^3
• 极化性: 33.271168 Å^3
• 极化表面积: 50.94 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.29
• LOG S: -4.44
• 极化表面积: 50.94 Å^2
• 可自由旋转的化学键: 4