4-[2-(methylsulfanyl)ethyl]-5-(3,3,3-trifluoropropyl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine

• ChemBase编号: 410719
• 分子式: C12H18F3N3S
• 平均质量: 293.3516296
• 单一同位素质量: 293.11735325
• SMILES: c12c([nH]cn1)CCN(C2CCSC)CCC(F)(F)F
• Canonical SMILES: CSCCC1N(CCC(F)(F)F)CCc2c1nc[nH]2
• InChI: InChI=1S/C12H18F3N3S/c1-19-7-3-10-11-9(16-8-17-11)2-5-18(10)6-4-12(13,14)15/h8,10H,2-7H2,1H3,(H,16,17)
• InChIKey: OXVRVRCPDRMHGG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[2-(methylsulfanyl)ethyl]-5-(3,3,3-trifluoropropyl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine
• IUPAC传统名: 4-[2-(methylsulfanyl)ethyl]-5-(3,3,3-trifluoropropyl)-1H,4H,6H,7H-imidazo[4,5-c]pyridine
• 别名: 4-[2-(methylthio)ethyl]-5-(3,3,3-trifluoropropyl)-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine

理论计算性质

JChem

• Acid pKa: 13.000229
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): -0.39330533
• LogD (pH = 7.4): 1.3720613
• Log P: 1.7317394
• 摩尔折射率: 71.8153 cm^3
• 极化性: 26.766582 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: 1.84
• LOG S: -1.9
• 极化表面积: 31.92 Å^2
• 可自由旋转的化学键: 5