2-(methylsulfanyl)-4-{2-phenyl-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-5-carbonyl}-1,3-thiazole

• ChemBase编号: 394867
• 分子式: C17H16N4OS2
• 平均质量: 356.46514
• 单一同位素质量: 356.07655315
• SMILES: c1(nc(sc1)SC)C(=O)N1Cc2nc([nH]c2CC1)c1ccccc1
• Canonical SMILES: CSc1scc(n1)C(=O)N1CCc2c(C1)nc([nH]2)c1ccccc1
• InChI: InChI=1S/C17H16N4OS2/c1-23-17-20-14(10-24-17)16(22)21-8-7-12-13(9-21)19-15(18-12)11-5-3-2-4-6-11/h2-6,10H,7-9H2,1H3,(H,18,19)
• InChIKey: WLWXFZLTLHGRBP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.739897
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.8361685
• LogD (pH = 7.4): 3.0677595
• Log P: 3.0717819
• 摩尔折射率: 107.4427 cm^3
• 极化性: 37.336132 Å^3
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.55
• LOG S: -3.12
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 3