2-{5-[1-methyl-5-(trifluoromethyl)-1H-pyrazol-3-yl]-3-(pyridin-4-yl)-1H-1,2,4-triazol-1-yl}ethan-1-ol

• ChemBase编号: 782507
• 分子式: C14H13F3N6O
• 平均质量: 338.2878296
• 单一同位素质量: 338.11029373
• SMILES: c1(c2nc(nn2CCO)c2ccncc2)cc(n(n1)C)C(F)(F)F
• Canonical SMILES: OCCn1nc(nc1c1nn(c(c1)C(F)(F)F)C)c1ccncc1
• InChI: InChI=1S/C14H13F3N6O/c1-22-11(14(15,16)17)8-10(20-22)13-19-12(21-23(13)6-7-24)9-2-4-18-5-3-9/h2-5,8,24H,6-7H2,1H3
• InChIKey: HUBKJNAWGJMLOG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{5-[1-methyl-5-(trifluoromethyl)-1H-pyrazol-3-yl]-3-(pyridin-4-yl)-1H-1,2,4-triazol-1-yl}ethan-1-ol
• IUPAC传统名: 2-{5-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-3-(pyridin-4-yl)-1,2,4-triazol-1-yl}ethanol
• 别名: 2-{5-[1-methyl-5-(trifluoromethyl)-1H-pyrazol-3-yl]-3-pyridin-4-yl-1H-1,2,4-triazol-1-yl}ethanol

理论计算性质

JChem

• Acid pKa: 15.381658
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.636823
• LogD (pH = 7.4): 1.6379038
• Log P: 1.6379176
• 摩尔折射率: 123.1662 cm^3
• 极化性: 29.87639 Å^3
• 极化表面积: 81.65 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: 5
• 质子供体: 1
• Log P: 1.34
• LOG S: -2.81
• 极化表面积: 81.65 Å^2
• 可自由旋转的化学键: 5