6-methyl-N-[2,2,2-trifluoro-1-(pyridin-3-yl)ethyl]imidazo[1,2-a]pyridine-2-carboxamide

• ChemBase编号: 507399
• 分子式: C16H13F3N4O
• 平均质量: 334.2958296
• 单一同位素质量: 334.10414572
• SMILES: c1(nc2n(c1)cc(cc2)C)C(=O)NC(C(F)(F)F)c1cnccc1
• Canonical SMILES: Cc1ccc2n(c1)cc(n2)C(=O)NC(C(F)(F)F)c1cccnc1
• InChI: InChI=1S/C16H13F3N4O/c1-10-4-5-13-21-12(9-23(13)8-10)15(24)22-14(16(17,18)19)11-3-2-6-20-7-11/h2-9,14H,1H3,(H,22,24)
• InChIKey: RWKXHELLWGVFTF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-methyl-N-[2,2,2-trifluoro-1-(pyridin-3-yl)ethyl]imidazo[1,2-a]pyridine-2-carboxamide
• IUPAC传统名: 6-methyl-N-[2,2,2-trifluoro-1-(pyridin-3-yl)ethyl]imidazo[1,2-a]pyridine-2-carboxamide
• 别名: 6-methyl-N-[2,2,2-trifluoro-1-(3-pyridinyl)ethyl]imidazo[1,2-a]pyridine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 14.551552
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.1847215
• LogD (pH = 7.4): 2.2538476
• Log P: 2.2548015
• 摩尔折射率: 82.1567 cm^3
• 极化性: 29.591969 Å^3
• 极化表面积: 59.29 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.73
• LOG S: -2.67
• 极化表面积: 59.29 Å^2
• 可自由旋转的化学键: 4