4-[2-(methylsulfanyl)ethyl]-5-{[2-(trifluoromethyl)phenyl]methyl}-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine

• ChemBase编号: 657240
• 分子式: C17H20F3N3S
• 平均质量: 355.4210096
• 单一同位素质量: 355.13300332
• SMILES: c12C(N(Cc3c(C(F)(F)F)cccc3)CCc1[nH]cn2)CCSC
• Canonical SMILES: CSCCC1N(CCc2c1nc[nH]2)Cc1ccccc1C(F)(F)F
• InChI: InChI=1S/C17H20F3N3S/c1-24-9-7-15-16-14(21-11-22-16)6-8-23(15)10-12-4-2-3-5-13(12)17(18,19)20/h2-5,11,15H,6-10H2,1H3,(H,21,22)
• InChIKey: MYUGBMNQPSMZDP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[2-(methylsulfanyl)ethyl]-5-{[2-(trifluoromethyl)phenyl]methyl}-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine
• IUPAC传统名: 4-[2-(methylsulfanyl)ethyl]-5-{[2-(trifluoromethyl)phenyl]methyl}-1H,4H,6H,7H-imidazo[4,5-c]pyridine
• 别名: 4-[2-(methylthio)ethyl]-5-[2-(trifluoromethyl)benzyl]-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine

理论计算性质

JChem

• Acid pKa: 12.999978
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.9805164
• LogD (pH = 7.4): 3.296744
• Log P: 3.431347
• 摩尔折射率: 92.4997 cm^3
• 极化性: 34.393906 Å^3
• 极化表面积: 31.92 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 2.65
• LOG S: -4.05
• 极化表面积: 31.92 Å^2
• 可自由旋转的化学键: 5