3-{5,5-dimethyl-5H,6H-[1,2,4]triazolo[3,4-a]isoquinolin-3-yl}pyridine

• ChemBase编号: 180637
• 分子式: C17H16N4
• 平均质量: 276.33574
• 单一同位素质量: 276.13749653
• SMILES: n12c(nnc1c1cnccc1)c1c(CC2(C)C)cccc1
• Canonical SMILES: CC1(C)Cc2ccccc2c2n1c(nn2)c1cccnc1
• InChI: InChI=1S/C17H16N4/c1-17(2)10-12-6-3-4-8-14(12)16-20-19-15(21(16)17)13-7-5-9-18-11-13/h3-9,11H,10H2,1-2H3
• InChIKey: GRGPBTGHVGZAFO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{5,5-dimethyl-5H,6H-[1,2,4]triazolo[3,4-a]isoquinolin-3-yl}pyridine
• IUPAC传统名: 3-{5,5-dimethyl-6H-[1,2,4]triazolo[3,4-a]isoquinolin-3-yl}pyridine

登记号

• PubChem SID: 164236547
• PubChem CID: 650101

理论计算性质

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.6757758
• LogD (pH = 7.4): 2.6867661
• Log P: 2.6869085
• 摩尔折射率: 104.5386 cm^3
• 极化性: 32.421124 Å^3
• 极化表面积: 43.6 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

分子性质

产品相关信息

• 分类: Rare Derivatives of Natural Compounds