3-(3-fluorophenyl)-N-{5H,6H,7H,8H-imidazo[1,2-a]pyridin-3-yl}propanamide

• ChemBase编号: 421552
• 分子式: C16H18FN3O
• 平均质量: 287.3320232
• 单一同位素质量: 287.14339043
• SMILES: c1(n2c(nc1)CCCC2)NC(=O)CCc1cc(F)ccc1
• Canonical SMILES: O=C(Nc1cnc2n1CCCC2)CCc1cccc(c1)F
• InChI: InChI=1S/C16H18FN3O/c17-13-5-3-4-12(10-13)7-8-16(21)19-15-11-18-14-6-1-2-9-20(14)15/h3-5,10-11H,1-2,6-9H2,(H,19,21)
• InChIKey: GSPBBUGITCQTGZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.824679
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.9402641
• LogD (pH = 7.4): 2.5910397
• Log P: 2.6217
• 摩尔折射率: 79.5021 cm^3
• 极化性: 29.612518 Å^3
• 极化表面积: 46.92 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: 2
• 质子供体: 1
• Log P: 2.52
• LOG S: -3.45
• 极化表面积: 46.92 Å^2
• 可自由旋转的化学键: 4