5-[1-(ethylsulfanyl)propan-2-yl]-2-phenyl-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine

• ChemBase编号: 523898
• 分子式: C17H23N3S
• 平均质量: 301.44962
• 单一同位素质量: 301.16126875
• SMILES: n1c2c([nH]c1c1ccccc1)CCN(C2)C(CSCC)C
• Canonical SMILES: CCSCC(N1CCc2c(C1)nc([nH]2)c1ccccc1)C
• InChI: InChI=1S/C17H23N3S/c1-3-21-12-13(2)20-10-9-15-16(11-20)19-17(18-15)14-7-5-4-6-8-14/h4-8,13H,3,9-12H2,1-2H3,(H,18,19)
• InChIKey: KXOPPBKWSMVEBK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[1-(ethylsulfanyl)propan-2-yl]-2-phenyl-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine
• IUPAC传统名: 5-[1-(ethylsulfanyl)propan-2-yl]-2-phenyl-1H,4H,6H,7H-imidazo[4,5-c]pyridine
• 别名: 5-[2-(ethylthio)-1-methylethyl]-2-phenyl-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine

理论计算性质

JChem

• Acid pKa: 12.256096
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 0.8434757
• LogD (pH = 7.4): 2.626496
• Log P: 3.095577
• 摩尔折射率: 101.7749 cm^3
• 极化性: 35.95815 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: 3.52
• LOG S: -3.4
• 极化表面积: 31.92 Å^2
• 可自由旋转的化学键: 5