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

• ChemBase编号: 351414
• 分子式: C17H16F2N4S
• 平均质量: 346.3975464
• 单一同位素质量: 346.10637397
• SMILES: c1(nc2c([nH]1)CCN(C2)Cc1c(ncs1)C)c1c(cc(cc1)F)F
• Canonical SMILES: Fc1ccc(c(c1)F)c1nc2c([nH]1)CCN(C2)Cc1scnc1C
• InChI: InChI=1S/C17H16F2N4S/c1-10-16(24-9-20-10)8-23-5-4-14-15(7-23)22-17(21-14)12-3-2-11(18)6-13(12)19/h2-3,6,9H,4-5,7-8H2,1H3,(H,21,22)
• InChIKey: FLNHTJSXUBWCBN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.794266
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.426407
• LogD (pH = 7.4): 2.4997964
• Log P: 2.5660822
• 摩尔折射率: 100.0618 cm^3
• 极化性: 33.98745 Å^3
• 极化表面积: 44.81 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: 3
• 质子供体: 1
• Log P: 1.73
• LOG S: -2.19
• 极化表面积: 44.81 Å^2
• 可自由旋转的化学键: 3