8-fluoro-N-[1-(4-methyl-4H-1,2,4-triazol-3-yl)ethyl]quinoline-2-carboxamide

• ChemBase编号: 398599
• 分子式: C15H14FN5O
• 平均质量: 299.3029632
• 单一同位素质量: 299.11823831
• SMILES: c1(n(cnn1)C)C(NC(=O)c1nc2c(F)cccc2cc1)C
• Canonical SMILES: O=C(c1ccc2c(n1)c(F)ccc2)NC(c1nncn1C)C
• InChI: InChI=1S/C15H14FN5O/c1-9(14-20-17-8-21(14)2)18-15(22)12-7-6-10-4-3-5-11(16)13(10)19-12/h3-9H,1-2H3,(H,18,22)
• InChIKey: AQIVJHGXNLJFMV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-fluoro-N-[1-(4-methyl-4H-1,2,4-triazol-3-yl)ethyl]quinoline-2-carboxamide
• IUPAC传统名: 8-fluoro-N-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]quinoline-2-carboxamide
• 别名: 8-fluoro-N-[1-(4-methyl-4H-1,2,4-triazol-3-yl)ethyl]-2-quinolinecarboxamide

理论计算性质

JChem

• Acid pKa: 14.936752
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.244809
• LogD (pH = 7.4): 1.2449257
• Log P: 1.2449273
• 摩尔折射率: 80.3 cm^3
• 极化性: 30.431597 Å^3
• 极化表面积: 72.7 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.95
• LOG S: -4.5
• 极化表面积: 72.7 Å^2
• 可自由旋转的化学键: 3