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

• ChemBase编号: 325544
• 分子式: C16H19N3S
• 平均质量: 285.40716
• 单一同位素质量: 285.12996862
• SMILES: n1c2c([nH]c1c1ccccc1)CCN(C2)C1CCSC1
• Canonical SMILES: C1SCC(C1)N1CCc2c(C1)nc([nH]2)c1ccccc1
• InChI: InChI=1S/C16H19N3S/c1-2-4-12(5-3-1)16-17-14-6-8-19(10-15(14)18-16)13-7-9-20-11-13/h1-5,13H,6-11H2,(H,17,18)
• InChIKey: CQCSBGVYGIPZFU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.256092
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 0.026665706
• LogD (pH = 7.4): 1.8056979
• Log P: 2.270396
• 摩尔折射率: 95.1741 cm^3
• 极化性: 33.373367 Å^3
• 极化表面积: 31.92 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: 1
• Log P: 2.46
• LOG S: -2.38
• 极化表面积: 31.92 Å^2
• 可自由旋转的化学键: 2