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

• ChemBase编号: 530580
• 分子式: C16H21N3S
• 平均质量: 287.42304
• 单一同位素质量: 287.14561869
• SMILES: n1c2c([nH]c1c1ccccc1)CCN(C2)CCCSC
• Canonical SMILES: CSCCCN1CCc2c(C1)nc([nH]2)c1ccccc1
• InChI: InChI=1S/C16H21N3S/c1-20-11-5-9-19-10-8-14-15(12-19)18-16(17-14)13-6-3-2-4-7-13/h2-4,6-7H,5,8-12H2,1H3,(H,17,18)
• InChIKey: HMLNDPBPYWAROF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.256342
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): -0.029350381
• LogD (pH = 7.4): 1.8273253
• Log P: 2.6418393
• 摩尔折射率: 97.2697 cm^3
• 极化性: 34.1103 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: 2.85
• LOG S: -2.72
• 极化表面积: 31.92 Å^2
• 可自由旋转的化学键: 5