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

• ChemBase编号: 606977
• 分子式: C17H18FN5O
• 平均质量: 327.3561232
• 单一同位素质量: 327.14953844
• SMILES: c1(n(cnn1)CCC)CNC(=O)c1c2c(nc(c1)C)cc(cc2)F
• Canonical SMILES: CCCn1cnnc1CNC(=O)c1cc(C)nc2c1ccc(c2)F
• InChI: InChI=1S/C17H18FN5O/c1-3-6-23-10-20-22-16(23)9-19-17(24)14-7-11(2)21-15-8-12(18)4-5-13(14)15/h4-5,7-8,10H,3,6,9H2,1-2H3,(H,19,24)
• InChIKey: KMXDRJPEIWWTHC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.85114
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.2996669
• LogD (pH = 7.4): 1.3009963
• Log P: 1.3010132
• 摩尔折射率: 90.0422 cm^3
• 极化性: 34.018646 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: 1.85
• LOG S: -3.17
• 极化表面积: 72.7 Å^2
• 可自由旋转的化学键: 5