N-ethyl-2-(1-ethyl-1H-pyrazol-4-yl)-7,8-dimethyl-N-(propan-2-yl)quinoline-4-carboxamide

• ChemBase编号: 497165
• 分子式: C22H28N4O
• 平均质量: 364.48392
• 单一同位素质量: 364.22631154
• SMILES: c1(C(=O)N(C(C)C)CC)c2c(nc(c3cn(nc3)CC)c1)c(c(cc2)C)C
• Canonical SMILES: CCn1ncc(c1)c1cc(C(=O)N(C(C)C)CC)c2c(n1)c(C)c(cc2)C
• InChI: InChI=1S/C22H28N4O/c1-7-25-13-17(12-23-25)20-11-19(22(27)26(8-2)14(3)4)18-10-9-15(5)16(6)21(18)24-20/h9-14H,7-8H2,1-6H3
• InChIKey: CPSQMUFUABZEMW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-2-(1-ethyl-1H-pyrazol-4-yl)-7,8-dimethyl-N-(propan-2-yl)quinoline-4-carboxamide
• IUPAC传统名: N-ethyl-2-(1-ethylpyrazol-4-yl)-N-isopropyl-7,8-dimethylquinoline-4-carboxamide
• 别名: N-ethyl-2-(1-ethyl-1H-pyrazol-4-yl)-N-isopropyl-7,8-dimethylquinoline-4-carboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 4.4035554
• LogD (pH = 7.4): 4.403669
• Log P: 4.4036703
• 摩尔折射率: 121.2657 cm^3
• 极化性: 43.94655 Å^3
• 极化表面积: 51.02 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: 3
• 质子供体: 0
• Log P: 4.13
• LOG S: -5.38
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 5