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

• ChemBase编号: 828925
• 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)C(C)C
• Canonical SMILES: CCN(C(=O)c1c(C)c(nc2c1cc(C)cc2)c1cnn(c1)C(C)C)CC
• InChI: InChI=1S/C22H28N4O/c1-7-25(8-2)22(27)20-16(6)21(17-12-23-26(13-17)14(3)4)24-19-10-9-15(5)11-18(19)20/h9-14H,7-8H2,1-6H3
• InChIKey: FSNFLVXHIZFSJV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N-diethyl-3,6-dimethyl-2-[1-(propan-2-yl)-1H-pyrazol-4-yl]quinoline-4-carboxamide
• IUPAC传统名: N,N-diethyl-2-(1-isopropylpyrazol-4-yl)-3,6-dimethylquinoline-4-carboxamide
• 别名: N,N-diethyl-2-(1-isopropyl-1H-pyrazol-4-yl)-3,6-dimethylquinoline-4-carboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 4.403519
• LogD (pH = 7.4): 4.4036684
• Log P: 4.4036703
• 摩尔折射率: 121.2657 cm^3
• 极化性: 43.94536 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: 3.88
• LOG S: -5.17
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 5