2-hydroxy-N-{5H,6H,7H,8H-imidazo[1,2-a]pyridin-3-yl}-6-(trifluoromethyl)pyridine-3-carboxamide

• ChemBase编号: 566185
• 分子式: C14H13F3N4O2
• 平均质量: 326.2738296
• 单一同位素质量: 326.09906034
• SMILES: c1(n2c(nc1)CCCC2)NC(=O)c1c(nc(C(F)(F)F)cc1)O
• Canonical SMILES: O=C(c1ccc(nc1O)C(F)(F)F)Nc1cnc2n1CCCC2
• InChI: InChI=1S/C14H13F3N4O2/c15-14(16,17)9-5-4-8(12(22)19-9)13(23)20-11-7-18-10-3-1-2-6-21(10)11/h4-5,7H,1-3,6H2,(H,19,22)(H,20,23)
• InChIKey: NGSZKMZHQXZJDM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-hydroxy-N-{5H,6H,7H,8H-imidazo[1,2-a]pyridin-3-yl}-6-(trifluoromethyl)pyridine-3-carboxamide
• IUPAC传统名: 2-hydroxy-N-{5H,6H,7H,8H-imidazo[1,2-a]pyridin-3-yl}-6-(trifluoromethyl)pyridine-3-carboxamide
• 别名: 2-hydroxy-N-(5,6,7,8-tetrahydroimidazo[1,2-a]pyridin-3-yl)-6-(trifluoromethyl)nicotinamide

理论计算性质

JChem

• Acid pKa: 9.378473
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.728014
• LogD (pH = 7.4): 2.3581214
• Log P: 2.3911827
• 摩尔折射率: 76.3725 cm^3
• 极化性: 27.277925 Å^3
• 极化表面积: 80.04 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: 2
• Log P: 3.31
• LOG S: -4.41
• 极化表面积: 80.04 Å^2
• 可自由旋转的化学键: 2