7-fluoro-2-methyl-N-[3-methyl-1-(1-methyl-1H-1,2,4-triazol-5-yl)butyl]quinoline-4-carboxamide

• ChemBase编号: 682061
• 分子式: C19H22FN5O
• 平均质量: 355.4092832
• 单一同位素质量: 355.18083857
• SMILES: c1(ncnn1C)C(NC(=O)c1c2c(nc(c1)C)cc(cc2)F)CC(C)C
• Canonical SMILES: CC(CC(c1ncnn1C)NC(=O)c1cc(C)nc2c1ccc(c2)F)C
• InChI: InChI=1S/C19H22FN5O/c1-11(2)7-17(18-21-10-22-25(18)4)24-19(26)15-8-12(3)23-16-9-13(20)5-6-14(15)16/h5-6,8-11,17H,7H2,1-4H3,(H,24,26)
• InChIKey: IZBADLOLAUBMLB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-fluoro-2-methyl-N-[3-methyl-1-(1-methyl-1H-1,2,4-triazol-5-yl)butyl]quinoline-4-carboxamide
• IUPAC传统名: 7-fluoro-2-methyl-N-[3-methyl-1-(2-methyl-1,2,4-triazol-3-yl)butyl]quinoline-4-carboxamide
• 别名: 7-fluoro-2-methyl-N-[3-methyl-1-(1-methyl-1H-1,2,4-triazol-5-yl)butyl]-4-quinolinecarboxamide

理论计算性质

JChem

• Acid pKa: 14.959763
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.8398917
• LogD (pH = 7.4): 2.8411276
• Log P: 2.8411434
• 摩尔折射率: 108.9469 cm^3
• 极化性: 37.685146 Å^3
• 极化表面积: 72.7 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: 4
• 质子供体: 1
• Log P: 2.67
• LOG S: -4.07
• 极化表面积: 72.7 Å^2
• 可自由旋转的化学键: 5