4-(4-chloro-2-fluorophenyl)-5-[3-(methylsulfanyl)propyl]-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine

• ChemBase编号: 415080
• 分子式: C16H19ClFN3S
• 平均质量: 339.8585632
• 单一同位素质量: 339.09722452
• SMILES: c12C(c3c(cc(cc3)Cl)F)N(CCc1[nH]cn2)CCCSC
• Canonical SMILES: CSCCCN1CCc2c(C1c1ccc(cc1F)Cl)nc[nH]2
• InChI: InChI=1S/C16H19ClFN3S/c1-22-8-2-6-21-7-5-14-15(20-10-19-14)16(21)12-4-3-11(17)9-13(12)18/h3-4,9-10,16H,2,5-8H2,1H3,(H,19,20)
• InChIKey: RUBVOILMIDTAFW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.937932
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.8998879
• LogD (pH = 7.4): 3.1809509
• Log P: 3.300245
• 摩尔折射率: 91.5472 cm^3
• 极化性: 34.93652 Å^3
• 极化表面积: 31.92 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 2.36
• LOG S: -3.69
• 极化表面积: 31.92 Å^2
• 可自由旋转的化学键: 5