2-[1-(2-hydroxyethyl)-1H-pyrazol-4-yl]-5,7-dimethyl-N-(propan-2-yl)quinoline-4-carboxamide

• ChemBase编号: 331733
• 分子式: C20H24N4O2
• 平均质量: 352.43016
• 单一同位素质量: 352.18992603
• SMILES: c1(c2nc3c(c(C(=O)NC(C)C)c2)c(cc(c3)C)C)cn(nc1)CCO
• Canonical SMILES: OCCn1ncc(c1)c1nc2cc(C)cc(c2c(c1)C(=O)NC(C)C)C
• InChI: InChI=1S/C20H24N4O2/c1-12(2)22-20(26)16-9-17(15-10-21-24(11-15)5-6-25)23-18-8-13(3)7-14(4)19(16)18/h7-12,25H,5-6H2,1-4H3,(H,22,26)
• InChIKey: WWTIYFXYXAOMOX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[1-(2-hydroxyethyl)-1H-pyrazol-4-yl]-5,7-dimethyl-N-(propan-2-yl)quinoline-4-carboxamide
• IUPAC传统名: 2-[1-(2-hydroxyethyl)pyrazol-4-yl]-N-isopropyl-5,7-dimethylquinoline-4-carboxamide
• 别名: 2-[1-(2-hydroxyethyl)-1H-pyrazol-4-yl]-N-isopropyl-5,7-dimethylquinoline-4-carboxamide

理论计算性质

JChem

• Acid pKa: 15.088455
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.7759666
• LogD (pH = 7.4): 2.7762723
• Log P: 2.7762764
• 摩尔折射率: 113.1641 cm^3
• 极化性: 40.837124 Å^3
• 极化表面积: 80.04 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: 4
• 质子供体: 2
• Log P: 3.04
• LOG S: -4.37
• 极化表面积: 80.04 Å^2
• 可自由旋转的化学键: 5