2,8-dimethyl-N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]quinoline-4-carboxamide

• ChemBase编号: 569555
• 分子式: C16H17N5O
• 平均质量: 295.33908
• 单一同位素质量: 295.14331019
• SMILES: n1c(n[nH]c1C)CNC(=O)c1c2c(nc(c1)C)c(ccc2)C
• Canonical SMILES: Cc1[nH]nc(n1)CNC(=O)c1cc(C)nc2c1cccc2C
• InChI: InChI=1S/C16H17N5O/c1-9-5-4-6-12-13(7-10(2)18-15(9)12)16(22)17-8-14-19-11(3)20-21-14/h4-7H,8H2,1-3H3,(H,17,22)(H,19,20,21)
• InChIKey: VUWDUVNXEIKCDX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,8-dimethyl-N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]quinoline-4-carboxamide
• IUPAC传统名: 2,8-dimethyl-N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]quinoline-4-carboxamide
• 别名: 2,8-dimethyl-N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]-4-quinolinecarboxamide

理论计算性质

JChem

• Acid pKa: 9.045214
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.9052154
• LogD (pH = 7.4): 1.9003053
• Log P: 1.9098063
• 摩尔折射率: 85.0126 cm^3
• 极化性: 32.42649 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: 1.32
• LOG S: -2.48
• 极化表面积: 83.56 Å^2
• 可自由旋转的化学键: 3