3-[(4-fluorophenyl)formamido]-N-{5H,6H,7H,8H-imidazo[1,2-a]pyridin-3-yl}propanamide

• ChemBase编号: 485988
• 分子式: C17H19FN4O2
• 平均质量: 330.3567632
• 单一同位素质量: 330.14920409
• SMILES: c1(n2c(nc1)CCCC2)NC(=O)CCNC(=O)c1ccc(cc1)F
• Canonical SMILES: O=C(Nc1cnc2n1CCCC2)CCNC(=O)c1ccc(cc1)F
• InChI: InChI=1S/C17H19FN4O2/c18-13-6-4-12(5-7-13)17(24)19-9-8-16(23)21-15-11-20-14-3-1-2-10-22(14)15/h4-7,11H,1-3,8-10H2,(H,19,24)(H,21,23)
• InChIKey: OJOIPIOHPRSZGK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(4-fluorophenyl)formamido]-N-{5H,6H,7H,8H-imidazo[1,2-a]pyridin-3-yl}propanamide
• IUPAC传统名: 3-[(4-fluorophenyl)formamido]-N-{5H,6H,7H,8H-imidazo[1,2-a]pyridin-3-yl}propanamide
• 别名: 4-fluoro-N-[3-oxo-3-(5,6,7,8-tetrahydroimidazo[1,2-a]pyridin-3-ylamino)propyl]benzamide

理论计算性质

JChem

• Acid pKa: 13.753985
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.64762557
• LogD (pH = 7.4): 1.2980832
• Log P: 1.3286954
• 摩尔折射率: 88.3526 cm^3
• 极化性: 32.505775 Å^3
• 极化表面积: 76.02 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: 2
• Log P: 1.95
• LOG S: -3.27
• 极化表面积: 76.02 Å^2
• 可自由旋转的化学键: 5