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

• ChemBase编号: 463156
• 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)C)c1)c(c(cc2)C)C
• Canonical SMILES: CC(N(C(=O)c1cc(nc2c1ccc(c2C)C)c1cnn(c1)C)C)C
• InChI: InChI=1S/C20H24N4O/c1-12(2)24(6)20(25)17-9-18(15-10-21-23(5)11-15)22-19-14(4)13(3)7-8-16(17)19/h7-12H,1-6H3
• InChIKey: STIOKWAUNWCGKV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,7,8-trimethyl-2-(1-methyl-1H-pyrazol-4-yl)-N-(propan-2-yl)quinoline-4-carboxamide
• IUPAC传统名: N-isopropyl-N,7,8-trimethyl-2-(1-methylpyrazol-4-yl)quinoline-4-carboxamide
• 别名: N-isopropyl-N,7,8-trimethyl-2-(1-methyl-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): 3.6899357
• LogD (pH = 7.4): 3.690053
• Log P: 3.6900544
• 摩尔折射率: 111.7685 cm^3
• 极化性: 40.25346 Å^3
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.07
• LOG S: -4.28
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 3