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

• ChemBase编号: 493018
• 分子式: C22H28N4O2
• 平均质量: 380.48332
• 单一同位素质量: 380.22122616
• SMILES: c1(C(=O)N(C(C)C)CC)c2c(nc(c3cn(nc3)CCO)c1)c(c(cc2)C)C
• Canonical SMILES: OCCn1ncc(c1)c1cc(C(=O)N(C(C)C)CC)c2c(n1)c(C)c(cc2)C
• InChI: InChI=1S/C22H28N4O2/c1-6-26(14(2)3)22(28)19-11-20(17-12-23-25(13-17)9-10-27)24-21-16(5)15(4)7-8-18(19)21/h7-8,11-14,27H,6,9-10H2,1-5H3
• InChIKey: JLHUXCVYORFEKW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-2-[1-(2-hydroxyethyl)-1H-pyrazol-4-yl]-7,8-dimethyl-N-(propan-2-yl)quinoline-4-carboxamide
• IUPAC传统名: N-ethyl-2-[1-(2-hydroxyethyl)pyrazol-4-yl]-N-isopropyl-7,8-dimethylquinoline-4-carboxamide
• 别名: N-ethyl-2-[1-(2-hydroxyethyl)-1H-pyrazol-4-yl]-N-isopropyl-7,8-dimethylquinoline-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): 3.3566473
• LogD (pH = 7.4): 3.3567588
• Log P: 3.3567603
• 摩尔折射率: 122.8094 cm^3
• 极化性: 44.528416 Å^3
• 极化表面积: 71.25 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.91
• LOG S: -4.46
• 极化表面积: 71.25 Å^2
• 可自由旋转的化学键: 6