N,N-diethyl-3,6-dimethyl-2-(1-propyl-1H-pyrazol-4-yl)quinoline-4-carboxamide

• ChemBase编号: 655336
• 分子式: C22H28N4O
• 平均质量: 364.48392
• 单一同位素质量: 364.22631154
• SMILES: c1(c2nc3c(c(c2C)C(=O)N(CC)CC)cc(cc3)C)cn(nc1)CCC
• Canonical SMILES: CCCn1ncc(c1)c1nc2ccc(cc2c(c1C)C(=O)N(CC)CC)C
• InChI: InChI=1S/C22H28N4O/c1-6-11-26-14-17(13-23-26)21-16(5)20(22(27)25(7-2)8-3)18-12-15(4)9-10-19(18)24-21/h9-10,12-14H,6-8,11H2,1-5H3
• InChIKey: DVIZKIZBUUWNAA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N-diethyl-3,6-dimethyl-2-(1-propyl-1H-pyrazol-4-yl)quinoline-4-carboxamide
• IUPAC传统名: N,N-diethyl-3,6-dimethyl-2-(1-propylpyrazol-4-yl)quinoline-4-carboxamide
• 别名: N,N-diethyl-3,6-dimethyl-2-(1-propyl-1H-pyrazol-4-yl)quinoline-4-carboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 4.5094643
• LogD (pH = 7.4): 4.509616
• Log P: 4.509618
• 摩尔折射率: 121.3709 cm^3
• 极化性: 43.945484 Å^3
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 4.1
• LOG S: -5.36
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 6