5-{1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-4-yl}-2-(2-methoxyphenyl)-1,3-thiazole

• ChemBase编号: 600961
• 分子式: C16H16N4OS
• 平均质量: 312.38944
• 单一同位素质量: 312.10448215
• SMILES: c1(sc(C2c3nc[nH]c3CCN2)cn1)c1c(OC)cccc1
• Canonical SMILES: COc1ccccc1c1ncc(s1)C1NCCc2c1nc[nH]2
• InChI: InChI=1S/C16H16N4OS/c1-21-12-5-3-2-4-10(12)16-18-8-13(22-16)15-14-11(6-7-17-15)19-9-20-14/h2-5,8-9,15,17H,6-7H2,1H3,(H,19,20)
• InChIKey: LPRUGHRTPWQIFX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-4-yl}-2-(2-methoxyphenyl)-1,3-thiazole
• IUPAC传统名: 5-{1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-4-yl}-2-(2-methoxyphenyl)-1,3-thiazole
• 别名: 4-[2-(2-methoxyphenyl)-1,3-thiazol-5-yl]-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine

理论计算性质

JChem

• Acid pKa: 12.933233
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.530522
• LogD (pH = 7.4): 1.7062234
• Log P: 1.8205453
• 摩尔折射率: 95.9513 cm^3
• 极化性: 33.548737 Å^3
• 极化表面积: 62.83 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: 4
• 质子供体: 2
• Log P: 0.88
• LOG S: -1.23
• 极化表面积: 62.83 Å^2
• 可自由旋转的化学键: 3