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

• ChemBase编号: 764883
• 分子式: C21H26N4O
• 平均质量: 350.45734
• 单一同位素质量: 350.21066147
• SMILES: c1(C(=O)N(C(C)C)C)c2c(nc(c3cn(nc3)C(C)C)c1)c(ccc2)C
• Canonical SMILES: CC(n1ncc(c1)c1cc(C(=O)N(C(C)C)C)c2c(n1)c(C)ccc2)C
• InChI: InChI=1S/C21H26N4O/c1-13(2)24(6)21(26)18-10-19(16-11-22-25(12-16)14(3)4)23-20-15(5)8-7-9-17(18)20/h7-14H,1-6H3
• InChIKey: JHWAVUZFLLKCFX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.9499497
• LogD (pH = 7.4): 3.950015
• Log P: 3.950016
• 摩尔折射率: 115.8947 cm^3
• 极化性: 42.182095 Å^3
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.46
• LOG S: -4.71
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 4