3-[5-(2H-1,3-benzodioxole-5-carbonyl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-2-yl]pyridine

• ChemBase编号: 602196
• 分子式: C19H16N4O3
• 平均质量: 348.35534
• 单一同位素质量: 348.12224039
• SMILES: n1c2c([nH]c1c1cnccc1)CCN(C(=O)c1cc3c(OCO3)cc1)C2
• Canonical SMILES: O=C(c1ccc2c(c1)OCO2)N1CCc2c(C1)nc([nH]2)c1cccnc1
• InChI: InChI=1S/C19H16N4O3/c24-19(12-3-4-16-17(8-12)26-11-25-16)23-7-5-14-15(10-23)22-18(21-14)13-2-1-6-20-9-13/h1-4,6,8-9H,5,7,10-11H2,(H,21,22)
• InChIKey: BALDOEBCBFFBPC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[5-(2H-1,3-benzodioxole-5-carbonyl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-2-yl]pyridine
• IUPAC传统名: 3-[5-(2H-1,3-benzodioxole-5-carbonyl)-1H,4H,6H,7H-imidazo[4,5-c]pyridin-2-yl]pyridine
• 别名: 5-(1,3-benzodioxol-5-ylcarbonyl)-2-pyridin-3-yl-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine

理论计算性质

JChem

• Acid pKa: 11.44976
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.95128036
• LogD (pH = 7.4): 1.1176077
• Log P: 1.1202327
• 摩尔折射率: 103.9841 cm^3
• 极化性: 36.205185 Å^3
• 极化表面积: 80.34 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: 5
• 质子供体: 1
• Log P: 0.32
• LOG S: -3.32
• 极化表面积: 80.34 Å^2
• 可自由旋转的化学键: 2