2-[3-(3,4-difluorophenyl)-5-(2-ethylpyrimidin-5-yl)-1H-1,2,4-triazol-1-yl]ethan-1-ol

• ChemBase编号: 639903
• 分子式: C16H15F2N5O
• 平均质量: 331.3200064
• 单一同位素质量: 331.12446657
• SMILES: n1c(n(nc1c1cc(c(cc1)F)F)CCO)c1cnc(nc1)CC
• Canonical SMILES: OCCn1nc(nc1c1cnc(nc1)CC)c1ccc(c(c1)F)F
• InChI: InChI=1S/C16H15F2N5O/c1-2-14-19-8-11(9-20-14)16-21-15(22-23(16)5-6-24)10-3-4-12(17)13(18)7-10/h3-4,7-9,24H,2,5-6H2,1H3
• InChIKey: XBSOJFDSSPJNAQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.383799
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.917242
• LogD (pH = 7.4): 2.917274
• Log P: 2.9172742
• 摩尔折射率: 117.2889 cm^3
• 极化性: 32.220367 Å^3
• 极化表面积: 76.72 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: 2.58
• LOG S: -3.82
• 极化表面积: 76.72 Å^2
• 可自由旋转的化学键: 5