1-{1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-5-yl}-2-(2-phenyl-1,3-thiazol-4-yl)ethan-1-one

• ChemBase编号: 714338
• 分子式: C17H16N4OS
• 平均质量: 324.40014
• 单一同位素质量: 324.10448215
• SMILES: n1c(scc1CC(=O)N1Cc2c([nH]cn2)CC1)c1ccccc1
• Canonical SMILES: O=C(N1CCc2c(C1)nc[nH]2)Cc1csc(n1)c1ccccc1
• InChI: InChI=1S/C17H16N4OS/c22-16(21-7-6-14-15(9-21)19-11-18-14)8-13-10-23-17(20-13)12-4-2-1-3-5-12/h1-5,10-11H,6-9H2,(H,18,19)
• InChIKey: UGDGFJDZHUASFN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.444836
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.2080253
• LogD (pH = 7.4): 1.7228069
• Log P: 1.7394801
• 摩尔折射率: 99.2619 cm^3
• 极化性: 34.46878 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: 2.65
• LOG S: -3.83
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 3