2-[2-(3-methoxyphenyl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-5-yl]ethan-1-ol

• ChemBase编号: 742964
• 分子式: C15H19N3O2
• 平均质量: 273.33026
• 单一同位素质量: 273.14772686
• SMILES: n1c2c([nH]c1c1cc(OC)ccc1)CCN(C2)CCO
• Canonical SMILES: OCCN1CCc2c(C1)nc([nH]2)c1cccc(c1)OC
• InChI: InChI=1S/C15H19N3O2/c1-20-12-4-2-3-11(9-12)15-16-13-5-6-18(7-8-19)10-14(13)17-15/h2-4,9,19H,5-8,10H2,1H3,(H,16,17)
• InChIKey: VOQSXLZQZMOPSR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[2-(3-methoxyphenyl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-5-yl]ethan-1-ol
• IUPAC传统名: 2-[2-(3-methoxyphenyl)-1H,4H,6H,7H-imidazo[4,5-c]pyridin-5-yl]ethanol
• 别名: 2-[2-(3-methoxyphenyl)-1,4,6,7-tetrahydro-5H-imidazo[4,5-c]pyridin-5-yl]ethanol

理论计算性质

JChem

• Acid pKa: 12.192337
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.7682255
• LogD (pH = 7.4): 0.6209569
• Log P: 0.7858296
• 摩尔折射率: 88.1879 cm^3
• 极化性: 30.465868 Å^3
• 极化表面积: 61.38 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: 4
• 质子供体: 2
• Log P: 1.68
• LOG S: -1.62
• 极化表面积: 61.38 Å^2
• 可自由旋转的化学键: 4