2-(1-ethyl-1H-pyrazol-4-yl)-N,8-dimethyl-N-(propan-2-yl)quinoline-4-carboxamide

• ChemBase编号: 510676
• 分子式: C20H24N4O
• 平均质量: 336.43076
• 单一同位素质量: 336.19501141
• SMILES: c1(C(=O)N(C(C)C)C)c2c(nc(c3cn(nc3)CC)c1)c(ccc2)C
• Canonical SMILES: CCn1ncc(c1)c1cc(C(=O)N(C(C)C)C)c2c(n1)c(C)ccc2
• InChI: InChI=1S/C20H24N4O/c1-6-24-12-15(11-21-24)18-10-17(20(25)23(5)13(2)3)16-9-7-8-14(4)19(16)22-18/h7-13H,6H2,1-5H3
• InChIKey: VDJNPVXVGWABJG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(1-ethyl-1H-pyrazol-4-yl)-N,8-dimethyl-N-(propan-2-yl)quinoline-4-carboxamide
• IUPAC传统名: 2-(1-ethylpyrazol-4-yl)-N-isopropyl-N,8-dimethylquinoline-4-carboxamide
• 别名: 2-(1-ethyl-1H-pyrazol-4-yl)-N-isopropyl-N,8-dimethylquinoline-4-carboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.5333724
• LogD (pH = 7.4): 3.53344
• Log P: 3.533441
• 摩尔折射率: 111.4759 cm^3
• 极化性: 40.33558 Å^3
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.15
• LOG S: -4.34
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 4