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

• ChemBase编号: 326876
• 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)C(C)C)c1)ccc(c2)CC
• Canonical SMILES: CCc1ccc2c(c1)c(cc(n2)c1cnn(c1)C(C)C)C(=O)N(C(C)C)C
• InChI: InChI=1S/C22H28N4O/c1-7-16-8-9-20-18(10-16)19(22(27)25(6)14(2)3)11-21(24-20)17-12-23-26(13-17)15(4)5/h8-15H,7H2,1-6H3
• InChIKey: BLDLQBLCAIXMON-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-ethyl-N-methyl-N-(propan-2-yl)-2-[1-(propan-2-yl)-1H-pyrazol-4-yl]quinoline-4-carboxamide
• IUPAC传统名: 6-ethyl-N-isopropyl-2-(1-isopropylpyrazol-4-yl)-N-methylquinoline-4-carboxamide
• 别名: 6-ethyl-N-isopropyl-2-(1-isopropyl-1H-pyrazol-4-yl)-N-methylquinoline-4-carboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 4.3945084
• LogD (pH = 7.4): 4.3945837
• Log P: 4.3945847
• 摩尔折射率: 120.4957 cm^3
• 极化性: 44.026802 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: 3.99
• LOG S: -5.26
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 5