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

• ChemBase编号: 370396
• 分子式: C17H19N5O2
• 平均质量: 325.36506
• 单一同位素质量: 325.15387487
• SMILES: n1c(n(nc1C)CCCNC(=O)c1c2c([nH]c(=O)c1)cccc2)C
• Canonical SMILES: Cc1nn(c(n1)C)CCCNC(=O)c1cc(=O)[nH]c2c1cccc2
• InChI: InChI=1S/C17H19N5O2/c1-11-19-12(2)22(21-11)9-5-8-18-17(24)14-10-16(23)20-15-7-4-3-6-13(14)15/h3-4,6-7,10H,5,8-9H2,1-2H3,(H,18,24)(H,20,23)
• InChIKey: HRUQCDTYUQTXDB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.368158
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.0325407
• LogD (pH = 7.4): 1.0334842
• Log P: 1.0334967
• 摩尔折射率: 104.0943 cm^3
• 极化性: 33.784214 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: 0.03
• LOG S: -2.91
• 极化表面积: 92.67 Å^2
• 可自由旋转的化学键: 5