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

• ChemBase编号: 553100
• 分子式: C13H15N3S
• 平均质量: 245.3433
• 单一同位素质量: 245.0986685
• SMILES: c12nc[nH]c2CCNC1c1ccc(SC)cc1
• Canonical SMILES: CSc1ccc(cc1)C1NCCc2c1nc[nH]2
• InChI: InChI=1S/C13H15N3S/c1-17-10-4-2-9(3-5-10)12-13-11(6-7-14-12)15-8-16-13/h2-5,8,12,14H,6-7H2,1H3,(H,15,16)
• InChIKey: RESAIBSTDQGJII-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.943983
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 0.07037441
• LogD (pH = 7.4): 1.471239
• Log P: 1.7904313
• 摩尔折射率: 72.1529 cm^3
• 极化性: 27.863247 Å^3
• 极化表面积: 40.71 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 2
• Log P: 1.31
• LOG S: -1.1
• 极化表面积: 40.71 Å^2
• 可自由旋转的化学键: 2