3-fluoro-7-methyl-N-[2,2,2-trifluoro-1-(pyridin-2-yl)ethyl]imidazo[1,2-a]pyridine-2-carboxamide

• ChemBase编号: 605164
• 分子式: C16H12F4N4O
• 平均质量: 352.2862928
• 单一同位素质量: 352.0947239
• SMILES: c1(nc2n(c1F)ccc(c2)C)C(=O)NC(C(F)(F)F)c1ncccc1
• Canonical SMILES: Cc1ccn2c(c1)nc(c2F)C(=O)NC(C(F)(F)F)c1ccccn1
• InChI: InChI=1S/C16H12F4N4O/c1-9-5-7-24-11(8-9)22-12(14(24)17)15(25)23-13(16(18,19)20)10-4-2-3-6-21-10/h2-8,13H,1H3,(H,23,25)
• InChIKey: VUOARTGEBAIRKR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-fluoro-7-methyl-N-[2,2,2-trifluoro-1-(pyridin-2-yl)ethyl]imidazo[1,2-a]pyridine-2-carboxamide
• IUPAC传统名: 3-fluoro-7-methyl-N-[2,2,2-trifluoro-1-(pyridin-2-yl)ethyl]imidazo[1,2-a]pyridine-2-carboxamide
• 别名: 3-fluoro-7-methyl-N-(2,2,2-trifluoro-1-pyridin-2-ylethyl)imidazo[1,2-a]pyridine-2-carboxamide

理论计算性质

Provided by Chembridge

• Log P: 2.61
• LOG S: -2.7
• 极化表面积: 59.29 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 3
• 质子供体: 1

JChem

• 摩尔折射率: 81.8805 cm^3
• 极化性: 29.427145 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
• Acid pKa: 7.2590733
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.504818
• LogD (pH = 7.4): 2.2059808
• Log P: 2.5199287