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

• ChemBase编号: 369983
• 分子式: C17H15F3N4O
• 平均质量: 348.3224096
• 单一同位素质量: 348.11979578
• SMILES: n12c(nc(c1)CCC(=O)NC(C(F)(F)F)c1cnccc1)cccc2
• Canonical SMILES: O=C(NC(C(F)(F)F)c1cccnc1)CCc1nc2n(c1)cccc2
• InChI: InChI=1S/C17H15F3N4O/c18-17(19,20)16(12-4-3-8-21-10-12)23-15(25)7-6-13-11-24-9-2-1-5-14(24)22-13/h1-5,8-11,16H,6-7H2,(H,23,25)
• InChIKey: GQDVUGFLCAEEDU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.197693
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.8535746
• LogD (pH = 7.4): 1.6194801
• Log P: 1.6541798
• 摩尔折射率: 85.7161 cm^3
• 极化性: 31.669462 Å^3
• 极化表面积: 59.29 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.77
• LOG S: -1.95
• 极化表面积: 59.29 Å^2
• 可自由旋转的化学键: 6