2-(5-{3,6-dimethyl-[1,2]oxazolo[5,4-b]pyridin-4-yl}-3-methyl-1H-1,2,4-triazol-1-yl)-6-methylpyridine

• ChemBase编号: 613139
• 分子式: C17H16N6O
• 平均质量: 320.34854
• 单一同位素质量: 320.13855916
• SMILES: c1(n(nc(n1)C)c1nc(ccc1)C)c1c2c(onc2C)nc(c1)C
• Canonical SMILES: Cc1cccc(n1)n1nc(nc1c1cc(C)nc2c1c(C)no2)C
• InChI: InChI=1S/C17H16N6O/c1-9-6-5-7-14(18-9)23-16(20-12(4)21-23)13-8-10(2)19-17-15(13)11(3)22-24-17/h5-8H,1-4H3
• InChIKey: GDRWUSVXYSUOON-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(5-{3,6-dimethyl-[1,2]oxazolo[5,4-b]pyridin-4-yl}-3-methyl-1H-1,2,4-triazol-1-yl)-6-methylpyridine
• IUPAC传统名: 2-(5-{3,6-dimethyl-[1,2]oxazolo[5,4-b]pyridin-4-yl}-3-methyl-1,2,4-triazol-1-yl)-6-methylpyridine
• 别名: 3,6-dimethyl-4-[3-methyl-1-(6-methylpyridin-2-yl)-1H-1,2,4-triazol-5-yl]isoxazolo[5,4-b]pyridine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.5612044
• LogD (pH = 7.4): 2.5615005
• Log P: 2.5615041
• 摩尔折射率: 100.8163 cm^3
• 极化性: 34.235306 Å^3
• 极化表面积: 82.52 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 2.19
• LOG S: -3.41
• 极化表面积: 82.52 Å^2
• 可自由旋转的化学键: 2