2-[1-(2-hydroxyethyl)-1H-pyrazol-4-yl]-N,N,7,8-tetramethylquinoline-4-carboxamide

• ChemBase编号: 756642
• 分子式: C19H22N4O2
• 平均质量: 338.40358
• 单一同位素质量: 338.17427596
• SMILES: c1(C(=O)N(C)C)c2c(nc(c3cn(nc3)CCO)c1)c(c(cc2)C)C
• Canonical SMILES: OCCn1ncc(c1)c1cc(C(=O)N(C)C)c2c(n1)c(C)c(cc2)C
• InChI: InChI=1S/C19H22N4O2/c1-12-5-6-15-16(19(25)22(3)4)9-17(21-18(15)13(12)2)14-10-20-23(11-14)7-8-24/h5-6,9-11,24H,7-8H2,1-4H3
• InChIKey: VRHVPLUQVUIHLU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.39595
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.2264528
• LogD (pH = 7.4): 2.226568
• Log P: 2.2265694
• 摩尔折射率: 108.8934 cm^3
• 极化性: 38.992138 Å^3
• 极化表面积: 71.25 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: 4
• 质子供体: 1
• Log P: 1.54
• LOG S: -2.98
• 极化表面积: 71.25 Å^2
• 可自由旋转的化学键: 4