4-[1-(3,4-difluorophenyl)-3-(2-methoxyethyl)-1H-1,2,4-triazol-5-yl]pyridine

• ChemBase编号: 709329
• 分子式: C16H14F2N4O
• 平均质量: 316.3053664
• 单一同位素质量: 316.11356753
• SMILES: n1(c(nc(n1)CCOC)c1ccncc1)c1cc(c(cc1)F)F
• Canonical SMILES: COCCc1nc(n(n1)c1ccc(c(c1)F)F)c1ccncc1
• InChI: InChI=1S/C16H14F2N4O/c1-23-9-6-15-20-16(11-4-7-19-8-5-11)22(21-15)12-2-3-13(17)14(18)10-12/h2-5,7-8,10H,6,9H2,1H3
• InChIKey: UIEUFKAFRGSNJF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[1-(3,4-difluorophenyl)-3-(2-methoxyethyl)-1H-1,2,4-triazol-5-yl]pyridine
• IUPAC传统名: 4-[2-(3,4-difluorophenyl)-5-(2-methoxyethyl)-1,2,4-triazol-3-yl]pyridine
• 别名: 4-[1-(3,4-difluorophenyl)-3-(2-methoxyethyl)-1H-1,2,4-triazol-5-yl]pyridine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.9020536
• LogD (pH = 7.4): 2.9093654
• Log P: 2.9094596
• 摩尔折射率: 92.7485 cm^3
• 极化性: 31.374743 Å^3
• 极化表面积: 52.83 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: 4
• 质子供体: 0
• Log P: 2.78
• LOG S: -3.88
• 极化表面积: 52.83 Å^2
• 可自由旋转的化学键: 5