5-{1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-2-yl}-4-methyl-2-phenyl-1,3-thiazole

• ChemBase编号: 756641
• 分子式: C16H16N4S
• 平均质量: 296.39004
• 单一同位素质量: 296.10956753
• SMILES: c1(c2nc3c([nH]2)CCNC3)sc(nc1C)c1ccccc1
• Canonical SMILES: Cc1nc(sc1c1nc2c([nH]1)CCNC2)c1ccccc1
• InChI: InChI=1S/C16H16N4S/c1-10-14(15-19-12-7-8-17-9-13(12)20-15)21-16(18-10)11-5-3-2-4-6-11/h2-6,17H,7-9H2,1H3,(H,19,20)
• InChIKey: NGNPSMIPXXEBQL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.265171
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.47929758
• LogD (pH = 7.4): 1.2525903
• Log P: 2.062194
• 摩尔折射率: 104.8233 cm^3
• 极化性: 33.482536 Å^3
• 极化表面积: 53.6 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: 3
• 质子供体: 2
• Log P: 2.55
• LOG S: -2.53
• 极化表面积: 53.6 Å^2
• 可自由旋转的化学键: 2