N,N,7,8-tetramethyl-2-[1-(propan-2-yl)-1H-pyrazol-4-yl]quinoline-4-carboxamide

• ChemBase编号: 425662
• 分子式: C20H24N4O
• 平均质量: 336.43076
• 单一同位素质量: 336.19501141
• SMILES: c1(c2nc3c(c(C(=O)N(C)C)c2)ccc(c3C)C)cn(nc1)C(C)C
• Canonical SMILES: CN(C(=O)c1cc(nc2c1ccc(c2C)C)c1cnn(c1)C(C)C)C
• InChI: InChI=1S/C20H24N4O/c1-12(2)24-11-15(10-21-24)18-9-17(20(25)23(5)6)16-8-7-13(3)14(4)19(16)22-18/h7-12H,1-6H3
• InChIKey: QHEAZBDAJULTOV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N,7,8-tetramethyl-2-[1-(propan-2-yl)-1H-pyrazol-4-yl]quinoline-4-carboxamide
• IUPAC传统名: 2-(1-isopropylpyrazol-4-yl)-N,N,7,8-tetramethylquinoline-4-carboxamide
• 别名: 2-(1-isopropyl-1H-pyrazol-4-yl)-N,N,7,8-tetramethylquinoline-4-carboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.6899383
• LogD (pH = 7.4): 3.690053
• Log P: 3.6900544
• 摩尔折射率: 111.7685 cm^3
• 极化性: 40.253216 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