2-[3-(3,4-difluorophenyl)-5-{[(2-methoxyethyl)(methyl)amino]methyl}-1H-1,2,4-triazol-1-yl]ethan-1-ol

• ChemBase编号: 602295
• 分子式: C15H20F2N4O2
• 平均质量: 326.3417064
• 单一同位素质量: 326.15543234
• SMILES: n1c(n(nc1c1cc(c(cc1)F)F)CCO)CN(CCOC)C
• Canonical SMILES: OCCn1nc(nc1CN(CCOC)C)c1ccc(c(c1)F)F
• InChI: InChI=1S/C15H20F2N4O2/c1-20(6-8-23-2)10-14-18-15(19-21(14)5-7-22)11-3-4-12(16)13(17)9-11/h3-4,9,22H,5-8,10H2,1-2H3
• InChIKey: LWYMOUPCXCJELK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.3849745
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.45512187
• LogD (pH = 7.4): 1.5424752
• Log P: 1.609793
• 摩尔折射率: 105.1849 cm^3
• 极化性: 31.586275 Å^3
• 极化表面积: 63.41 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.05
• LOG S: -1.47
• 极化表面积: 63.41 Å^2
• 可自由旋转的化学键: 8