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

• ChemBase编号: 357910
• 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)C)c2c(nc(c3cn(nc3)CCC)c1)ccc(c2)CC
• Canonical SMILES: CCCn1ncc(c1)c1nc2ccc(cc2c(c1)C(=O)N(C(C)C)C)CC
• InChI: InChI=1S/C22H28N4O/c1-6-10-26-14-17(13-23-26)21-12-19(22(27)25(5)15(3)4)18-11-16(7-2)8-9-20(18)24-21/h8-9,11-15H,6-7,10H2,1-5H3
• InChIKey: MGKVGBNRSHPEJG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-ethyl-N-methyl-N-(propan-2-yl)-2-(1-propyl-1H-pyrazol-4-yl)quinoline-4-carboxamide
• IUPAC传统名: 6-ethyl-N-isopropyl-N-methyl-2-(1-propylpyrazol-4-yl)quinoline-4-carboxamide
• 别名: 6-ethyl-N-isopropyl-N-methyl-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): 4.500454
• LogD (pH = 7.4): 4.500531
• Log P: 4.500532
• 摩尔折射率: 120.6009 cm^3
• 极化性: 44.026928 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: 4.21
• LOG S: -5.45
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 6