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

• ChemBase编号: 770616
• 分子式: C18H20FN7O
• 平均质量: 369.3961032
• 单一同位素质量: 369.17133652
• SMILES: c1(n2c(nc1)CCCC2)NC(=O)CCCn1nc(nn1)c1ccc(cc1)F
• Canonical SMILES: O=C(Nc1cnc2n1CCCC2)CCCn1nnc(n1)c1ccc(cc1)F
• InChI: InChI=1S/C18H20FN7O/c19-14-8-6-13(7-9-14)18-22-24-26(23-18)11-3-5-17(27)21-16-12-20-15-4-1-2-10-25(15)16/h6-9,12H,1-5,10-11H2,(H,21,27)
• InChIKey: DPFXSSUONBYDIP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[5-(4-fluorophenyl)-2H-1,2,3,4-tetrazol-2-yl]-N-{5H,6H,7H,8H-imidazo[1,2-a]pyridin-3-yl}butanamide
• IUPAC传统名: 4-[5-(4-fluorophenyl)-1,2,3,4-tetrazol-2-yl]-N-{5H,6H,7H,8H-imidazo[1,2-a]pyridin-3-yl}butanamide
• 别名: 4-[5-(4-fluorophenyl)-2H-tetrazol-2-yl]-N-(5,6,7,8-tetrahydroimidazo[1,2-a]pyridin-3-yl)butanamide

理论计算性质

JChem

• Acid pKa: 13.831971
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.962731
• LogD (pH = 7.4): 2.647211
• Log P: 2.6785192
• 摩尔折射率: 121.7107 cm^3
• 极化性: 36.828266 Å^3
• 极化表面积: 90.52 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: 5
• 质子供体: 1
• Log P: 2.2
• LOG S: -3.77
• 极化表面积: 90.52 Å^2
• 可自由旋转的化学键: 6