2,3,6-trimethyl-N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]quinoline-4-carboxamide

• ChemBase编号: 787067
• 分子式: C17H19N5O
• 平均质量: 309.36566
• 单一同位素质量: 309.15896025
• SMILES: n1c(n[nH]c1C)CNC(=O)c1c2c(nc(c1C)C)ccc(c2)C
• Canonical SMILES: Cc1[nH]nc(n1)CNC(=O)c1c(C)c(C)nc2c1cc(C)cc2
• InChI: InChI=1S/C17H19N5O/c1-9-5-6-14-13(7-9)16(10(2)11(3)19-14)17(23)18-8-15-20-12(4)21-22-15/h5-7H,8H2,1-4H3,(H,18,23)(H,20,21,22)
• InChIKey: OBOOWYVOMQNXDH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,3,6-trimethyl-N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]quinoline-4-carboxamide
• IUPAC传统名: 2,3,6-trimethyl-N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]quinoline-4-carboxamide
• 别名: 2,3,6-trimethyl-N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]-4-quinolinecarboxamide

理论计算性质

JChem

• Acid pKa: 9.045217
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.3962893
• LogD (pH = 7.4): 2.3999999
• Log P: 2.4096131
• 摩尔折射率: 90.0538 cm^3
• 极化性: 34.189175 Å^3
• 极化表面积: 83.56 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: 2
• Log P: 1.78
• LOG S: -2.98
• 极化表面积: 83.56 Å^2
• 可自由旋转的化学键: 3