7-fluoro-N,2-dimethyl-N-{[3-(1H-1,2,3,4-tetrazol-5-yl)phenyl]methyl}quinoline-4-carboxamide

• ChemBase编号: 736974
• 分子式: C20H17FN6O
• 平均质量: 376.3869832
• 单一同位素质量: 376.14478741
• SMILES: c1(C(=O)N(Cc2cc(c3nnn[nH]3)ccc2)C)c2c(nc(c1)C)cc(cc2)F
• Canonical SMILES: Cc1nc2cc(F)ccc2c(c1)C(=O)N(Cc1cccc(c1)c1[nH]nnn1)C
• InChI: InChI=1S/C20H17FN6O/c1-12-8-17(16-7-6-15(21)10-18(16)22-12)20(28)27(2)11-13-4-3-5-14(9-13)19-23-25-26-24-19/h3-10H,11H2,1-2H3,(H,23,24,25,26)
• InChIKey: IMJSBIZCFROCMP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-fluoro-N,2-dimethyl-N-{[3-(1H-1,2,3,4-tetrazol-5-yl)phenyl]methyl}quinoline-4-carboxamide
• IUPAC传统名: 7-fluoro-N,2-dimethyl-N-{[3-(1H-1,2,3,4-tetrazol-5-yl)phenyl]methyl}quinoline-4-carboxamide
• 别名: 7-fluoro-N,2-dimethyl-N-[3-(1H-tetrazol-5-yl)benzyl]-4-quinolinecarboxamide

理论计算性质

Provided by Chembridge

• 质子供体: 1
• Log P: 2.37
• LOG S: -3.97
• 极化表面积: 87.66 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 5

JChem

• LogD (pH = 5.5): 1.6179937
• LogD (pH = 7.4): 1.1095436
• Log P: 2.5089605
• 摩尔折射率: 115.6338 cm^3
• 极化性: 39.800484 Å^3
• 极化表面积: 87.66 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 4.2951317
• 质子受体: 5
• 质子供体: 1