2-oxo-N-[(4-propyl-4H-1,2,4-triazol-3-yl)methyl]-1,2-dihydroquinoline-4-carboxamide

• ChemBase编号: 644023
• 分子式: C16H17N5O2
• 平均质量: 311.33848
• 单一同位素质量: 311.13822481
• SMILES: c1(c2c([nH]c(=O)c1)cccc2)C(=O)NCc1n(cnn1)CCC
• Canonical SMILES: CCCn1cnnc1CNC(=O)c1cc(=O)[nH]c2c1cccc2
• InChI: InChI=1S/C16H17N5O2/c1-2-7-21-10-18-20-14(21)9-17-16(23)12-8-15(22)19-13-6-4-3-5-11(12)13/h3-6,8,10H,2,7,9H2,1H3,(H,17,23)(H,19,22)
• InChIKey: NCQIVVSXQYULEV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.054175
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.32656857
• LogD (pH = 7.4): 0.32668492
• Log P: 0.3266873
• 摩尔折射率: 89.2772 cm^3
• 极化性: 32.031967 Å^3
• 极化表面积: 88.91 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: 2
• Log P: 0.51
• LOG S: -1.91
• 极化表面积: 92.67 Å^2
• 可自由旋转的化学键: 5