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

• ChemBase编号: 444745
• 分子式: C15H13F3N6OS
• 平均质量: 382.3635296
• 单一同位素质量: 382.08236473
• SMILES: n1(c(C(F)(F)F)cc(n1)C)c1nc(C(=O)N2Cc3c([nH]cn3)CC2)cs1
• Canonical SMILES: Cc1nn(c(c1)C(F)(F)F)c1scc(n1)C(=O)N1CCc2c(C1)nc[nH]2
• InChI: InChI=1S/C15H13F3N6OS/c1-8-4-12(15(16,17)18)24(22-8)14-21-11(6-26-14)13(25)23-3-2-9-10(5-23)20-7-19-9/h4,6-7H,2-3,5H2,1H3,(H,19,20)
• InChIKey: RKKOUWHIHTWTFT-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-[3-methyl-5-(trifluoromethyl)-1H-pyrazol-1-yl]-1,3-thiazole
• IUPAC传统名: 4-{1H,4H,6H,7H-imidazo[4,5-c]pyridine-5-carbonyl}-2-[3-methyl-5-(trifluoromethyl)pyrazol-1-yl]-1,3-thiazole
• 别名: 5-({2-[3-methyl-5-(trifluoromethyl)-1H-pyrazol-1-yl]-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: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.90259326
• LogD (pH = 7.4): 1.41717
• Log P: 1.4338328
• 摩尔折射率: 88.3866 cm^3
• 极化性: 31.748207 Å^3
• 极化表面积: 79.7 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: 4
• 质子供体: 1
• Log P: 0.49
• LOG S: -2.4
• 极化表面积: 79.7 Å^2
• 可自由旋转的化学键: 3