2-{2-methylimidazo[1,2-a]pyridin-3-yl}-N-[2,2,2-trifluoro-1-(pyridin-3-yl)ethyl]acetamide

• ChemBase编号: 330031
• 分子式: C17H15F3N4O
• 平均质量: 348.3224096
• 单一同位素质量: 348.11979578
• SMILES: n12c(c(nc1cccc2)C)CC(=O)NC(C(F)(F)F)c1cnccc1
• Canonical SMILES: O=C(NC(C(F)(F)F)c1cccnc1)Cc1c(C)nc2n1cccc2
• InChI: InChI=1S/C17H15F3N4O/c1-11-13(24-8-3-2-6-14(24)22-11)9-15(25)23-16(17(18,19)20)12-5-4-7-21-10-12/h2-8,10,16H,9H2,1H3,(H,23,25)
• InChIKey: ZNGALXWRZYYQRP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{2-methylimidazo[1,2-a]pyridin-3-yl}-N-[2,2,2-trifluoro-1-(pyridin-3-yl)ethyl]acetamide
• IUPAC传统名: 2-{2-methylimidazo[1,2-a]pyridin-3-yl}-N-[2,2,2-trifluoro-1-(pyridin-3-yl)ethyl]acetamide
• 别名: 2-(2-methylimidazo[1,2-a]pyridin-3-yl)-N-(2,2,2-trifluoro-1-pyridin-3-ylethyl)acetamide

理论计算性质

JChem

• Acid pKa: 9.182488
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.60526776
• LogD (pH = 7.4): 1.3537452
• Log P: 1.3870665
• 摩尔折射率: 86.0079 cm^3
• 极化性: 31.598494 Å^3
• 极化表面积: 59.29 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.73
• LOG S: -1.92
• 极化表面积: 59.29 Å^2
• 可自由旋转的化学键: 5