1-ethyl-5-{[3-(2-fluorophenyl)-4H,5H,6H,7H-[1,2]oxazolo[4,5-c]pyridin-5-yl]methyl}-1H-1,2,4-triazole

• ChemBase编号: 516042
• 分子式: C17H18FN5O
• 平均质量: 327.3561232
• 单一同位素质量: 327.14953844
• SMILES: c12c(noc1CCN(C2)Cc1ncnn1CC)c1c(F)cccc1
• Canonical SMILES: CCn1ncnc1CN1CCc2c(C1)c(no2)c1ccccc1F
• InChI: InChI=1S/C17H18FN5O/c1-2-23-16(19-11-20-23)10-22-8-7-15-13(9-22)17(21-24-15)12-5-3-4-6-14(12)18/h3-6,11H,2,7-10H2,1H3
• InChIKey: GBOFYNOQWKQMTN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-ethyl-5-{[3-(2-fluorophenyl)-4H,5H,6H,7H-[1,2]oxazolo[4,5-c]pyridin-5-yl]methyl}-1H-1,2,4-triazole
• IUPAC传统名: 1-ethyl-5-{[3-(2-fluorophenyl)-4H,6H,7H-[1,2]oxazolo[4,5-c]pyridin-5-yl]methyl}-1,2,4-triazole
• 别名: 5-[(1-ethyl-1H-1,2,4-triazol-5-yl)methyl]-3-(2-fluorophenyl)-4,5,6,7-tetrahydroisoxazolo[4,5-c]pyridine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.7693594
• LogD (pH = 7.4): 2.0762155
• Log P: 2.0819416
• 摩尔折射率: 101.0865 cm^3
• 极化性: 34.13443 Å^3
• 极化表面积: 59.98 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.03
• LOG S: -2.31
• 极化表面积: 59.98 Å^2
• 可自由旋转的化学键: 4