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

• ChemBase编号: 693628
• 分子式: C17H13F3N4OS
• 平均质量: 378.3715296
• 单一同位素质量: 378.07621672
• SMILES: c1(nc(sc1)c1ccc(C(F)(F)F)cc1)C(=O)N1Cc2c([nH]cn2)CC1
• Canonical SMILES: O=C(N1CCc2c(C1)nc[nH]2)c1csc(n1)c1ccc(cc1)C(F)(F)F
• InChI: InChI=1S/C17H13F3N4OS/c18-17(19,20)11-3-1-10(2-4-11)15-23-14(8-26-15)16(25)24-6-5-12-13(7-24)22-9-21-12/h1-4,8-9H,5-7H2,(H,21,22)
• InChIKey: WXVMLWYQYVOJTL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.444672
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.1059947
• LogD (pH = 7.4): 2.6205013
• Log P: 2.6371632
• 摩尔折射率: 101.1842 cm^3
• 极化性: 33.592968 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: 1.94
• LOG S: -3.61
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 3