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

• ChemBase编号: 738389
• 分子式: C16H16N4S
• 平均质量: 296.39004
• 单一同位素质量: 296.10956753
• SMILES: c12C(c3sc(nc3)c3c(C)cccc3)NCCc2[nH]cn1
• Canonical SMILES: Cc1ccccc1c1ncc(s1)C1NCCc2c1nc[nH]2
• InChI: InChI=1S/C16H16N4S/c1-10-4-2-3-5-11(10)16-18-8-13(21-16)15-14-12(6-7-17-15)19-9-20-14/h2-5,8-9,15,17H,6-7H2,1H3,(H,19,20)
• InChIKey: RFOMCAUKVAOMTL-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-methylphenyl)-1,3-thiazole
• IUPAC传统名: 5-{1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-4-yl}-2-(2-methylphenyl)-1,3-thiazole
• 别名: 4-[2-(2-methylphenyl)-1,3-thiazol-5-yl]-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine

理论计算性质

Provided by Chembridge

• Log P: 1.62
• LOG S: -1.74
• 极化表面积: 53.6 Å^2
• 可自由旋转的化学键: 2
• 质子受体: 3
• 质子供体: 2

JChem

• 摩尔折射率: 94.5293 cm^3
• 极化性: 32.79034 Å^3
• 极化表面积: 53.6 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true
• Acid pKa: 12.933233
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.171912
• LogD (pH = 7.4): 2.3707151
• Log P: 2.491638