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

• ChemBase编号: 585880
• 分子式: C16H16N4OS
• 平均质量: 312.38944
• 单一同位素质量: 312.10448215
• SMILES: c12C(c3sc(nc3)c3cc(OC)ccc3)NCCc2[nH]cn1
• Canonical SMILES: COc1cccc(c1)c1ncc(s1)C1NCCc2c1nc[nH]2
• InChI: InChI=1S/C16H16N4OS/c1-21-11-4-2-3-10(7-11)16-18-8-13(22-16)15-14-12(5-6-17-15)19-9-20-14/h2-4,7-9,15,17H,5-6H2,1H3,(H,19,20)
• InChIKey: QBYGQUWNTVHBME-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-(3-methoxyphenyl)-1,3-thiazole
• IUPAC传统名: 5-{1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-4-yl}-2-(3-methoxyphenyl)-1,3-thiazole
• 别名: 4-[2-(3-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): 0.5071874
• LogD (pH = 7.4): 1.7010679
• Log P: 1.8205453
• 摩尔折射率: 95.9513 cm^3
• 极化性: 33.543785 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: 1.44
• LOG S: -1.7
• 极化表面积: 62.83 Å^2
• 可自由旋转的化学键: 3