2-(4-methyl-1,2,5-oxadiazol-3-yl)-1-[2-(pyridin-3-yl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-5-yl]ethan-1-one

• ChemBase编号: 435932
• 分子式: C16H16N6O2
• 平均质量: 324.33724
• 单一同位素质量: 324.13347378
• SMILES: n1c2c([nH]c1c1cnccc1)CCN(C(=O)Cc1nonc1C)C2
• Canonical SMILES: O=C(N1CCc2c(C1)nc([nH]2)c1cccnc1)Cc1nonc1C
• InChI: InChI=1S/C16H16N6O2/c1-10-13(21-24-20-10)7-15(23)22-6-4-12-14(9-22)19-16(18-12)11-3-2-5-17-8-11/h2-3,5,8H,4,6-7,9H2,1H3,(H,18,19)
• InChIKey: ZADDTUGFOHCIFH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-methyl-1,2,5-oxadiazol-3-yl)-1-[2-(pyridin-3-yl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-5-yl]ethan-1-one
• IUPAC传统名: 2-(4-methyl-1,2,5-oxadiazol-3-yl)-1-[2-(pyridin-3-yl)-1H,4H,6H,7H-imidazo[4,5-c]pyridin-5-yl]ethanone
• 别名: 5-[(4-methyl-1,2,5-oxadiazol-3-yl)acetyl]-2-pyridin-3-yl-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine

理论计算性质

JChem

• Acid pKa: 11.44991
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.58579123
• LogD (pH = 7.4): -0.4193959
• Log P: -0.41676962
• 摩尔折射率: 96.8587 cm^3
• 极化性: 32.70571 Å^3
• 极化表面积: 100.8 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: -0.08
• LOG S: -2.8
• 极化表面积: 100.8 Å^2
• 可自由旋转的化学键: 3