2-[3-(pyridin-4-yl)-5-[(2,3,4-trifluorophenyl)methyl]-1H-1,2,4-triazol-1-yl]ethan-1-ol

• ChemBase编号: 573628
• 分子式: C16H13F3N4O
• 平均质量: 334.2958296
• 单一同位素质量: 334.10414572
• SMILES: n1c(nn(c1Cc1c(c(c(cc1)F)F)F)CCO)c1ccncc1
• Canonical SMILES: OCCn1nc(nc1Cc1ccc(c(c1F)F)F)c1ccncc1
• InChI: InChI=1S/C16H13F3N4O/c17-12-2-1-11(14(18)15(12)19)9-13-21-16(22-23(13)7-8-24)10-3-5-20-6-4-10/h1-6,24H,7-9H2
• InChIKey: GYNRIZZLIHCBEH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 极化性: 30.35526 Å^3
• 极化表面积: 63.83 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 15.387055
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.5565882
• LogD (pH = 7.4): 2.5578008
• Log P: 2.5578163
• 摩尔折射率: 103.4938 cm^3

Provided by Chembridge

• 极化表面积: 63.83 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 4
• 质子供体: 1
• Log P: 1.73
• LOG S: -3.12