N-methyl-N-propyl-2-(1-propyl-1H-pyrazol-4-yl)quinoline-4-carboxamide

• ChemBase编号: 519772
• 分子式: C20H24N4O
• 平均质量: 336.43076
• 单一同位素质量: 336.19501141
• SMILES: c1(c2nc3c(c(C(=O)N(CCC)C)c2)cccc3)cn(nc1)CCC
• Canonical SMILES: CCCn1ncc(c1)c1nc2ccccc2c(c1)C(=O)N(CCC)C
• InChI: InChI=1S/C20H24N4O/c1-4-10-23(3)20(25)17-12-19(15-13-21-24(14-15)11-5-2)22-18-9-7-6-8-16(17)18/h6-9,12-14H,4-5,10-11H2,1-3H3
• InChIKey: ZEYUGKVNBLDKHQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-propyl-2-(1-propyl-1H-pyrazol-4-yl)quinoline-4-carboxamide
• IUPAC传统名: N-methyl-N-propyl-2-(1-propylpyrazol-4-yl)quinoline-4-carboxamide
• 别名: N-methyl-N-propyl-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): 3.6484199
• LogD (pH = 7.4): 3.6484885
• Log P: 3.6484892
• 摩尔折射率: 111.0639 cm^3
• 极化性: 40.41687 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: 3.4
• LOG S: -4.56
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 6