2,6-dimethyl-N-[1-(4-propyl-4H-1,2,4-triazol-3-yl)ethyl]quinoline-4-carboxamide

• ChemBase编号: 601022
• 分子式: C19H23N5O
• 平均质量: 337.41882
• 单一同位素质量: 337.19026038
• SMILES: c1(n(cnn1)CCC)C(NC(=O)c1c2c(nc(c1)C)ccc(c2)C)C
• Canonical SMILES: CCCn1cnnc1C(NC(=O)c1cc(C)nc2c1cc(C)cc2)C
• InChI: InChI=1S/C19H23N5O/c1-5-8-24-11-20-23-18(24)14(4)22-19(25)16-10-13(3)21-17-7-6-12(2)9-15(16)17/h6-7,9-11,14H,5,8H2,1-4H3,(H,22,25)
• InChIKey: KEGLYSASACEDFG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,6-dimethyl-N-[1-(4-propyl-4H-1,2,4-triazol-3-yl)ethyl]quinoline-4-carboxamide
• IUPAC传统名: 2,6-dimethyl-N-[1-(4-propyl-1,2,4-triazol-3-yl)ethyl]quinoline-4-carboxamide
• 别名: 2,6-dimethyl-N-[1-(4-propyl-4H-1,2,4-triazol-3-yl)ethyl]quinoline-4-carboxamide

理论计算性质

JChem

• Acid pKa: 15.118625
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.2349675
• LogD (pH = 7.4): 2.2404268
• Log P: 2.2404969
• 摩尔折射率: 99.3609 cm^3
• 极化性: 37.96079 Å^3
• 极化表面积: 72.7 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: 1
• Log P: 2.45
• LOG S: -3.75
• 极化表面积: 72.7 Å^2
• 可自由旋转的化学键: 5