6-ethyl-2-methyl-N-(4H-1,2,4-triazol-4-yl)quinoline-4-carboxamide

• ChemBase编号: 862368
• 分子式: C15H15N5O
• 平均质量: 281.3125
• 单一同位素质量: 281.12766013
• SMILES: C(=O)(c1c2c(nc(c1)C)ccc(c2)CC)Nn1cnnc1
• Canonical SMILES: CCc1ccc2c(c1)c(cc(n2)C)C(=O)Nn1cnnc1
• InChI: InChI=1S/C15H15N5O/c1-3-11-4-5-14-12(7-11)13(6-10(2)18-14)15(21)19-20-8-16-17-9-20/h4-9H,3H2,1-2H3,(H,19,21)
• InChIKey: UUJCSUVKOQUCGP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-ethyl-2-methyl-N-(4H-1,2,4-triazol-4-yl)quinoline-4-carboxamide
• IUPAC传统名: 6-ethyl-2-methyl-N-(1,2,4-triazol-4-yl)quinoline-4-carboxamide
• 别名: 6-ethyl-2-methyl-N-4H-1,2,4-triazol-4-ylquinoline-4-carboxamide

理论计算性质

JChem

• Acid pKa: 13.794669
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.73661107
• LogD (pH = 7.4): 0.73693645
• Log P: 0.73694074
• 摩尔折射率: 82.3311 cm^3
• 极化性: 30.860912 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: 4
• 质子供体: 1
• Log P: 1.87
• LOG S: -2.85
• 极化表面积: 72.7 Å^2
• 可自由旋转的化学键: 3