2-[1-(2-hydroxyethyl)-1H-pyrazol-4-yl]-7-methoxy-N-methyl-N-(2-methylpropyl)quinoline-4-carboxamide

• ChemBase编号: 778571
• 分子式: C21H26N4O3
• 平均质量: 382.45614
• 单一同位素质量: 382.20049071
• SMILES: c1(C(=O)N(CC(C)C)C)c2c(nc(c3cn(nc3)CCO)c1)cc(cc2)OC
• Canonical SMILES: OCCn1ncc(c1)c1nc2cc(OC)ccc2c(c1)C(=O)N(CC(C)C)C
• InChI: InChI=1S/C21H26N4O3/c1-14(2)12-24(3)21(27)18-10-19(15-11-22-25(13-15)7-8-26)23-20-9-16(28-4)5-6-17(18)20/h5-6,9-11,13-14,26H,7-8,12H2,1-4H3
• InChIKey: TUCABADEFMCNRI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[1-(2-hydroxyethyl)-1H-pyrazol-4-yl]-7-methoxy-N-methyl-N-(2-methylpropyl)quinoline-4-carboxamide
• IUPAC传统名: 2-[1-(2-hydroxyethyl)pyrazol-4-yl]-7-methoxy-N-methyl-N-(2-methylpropyl)quinoline-4-carboxamide
• 别名: 2-[1-(2-hydroxyethyl)-1H-pyrazol-4-yl]-N-isobutyl-7-methoxy-N-methyl-4-quinolinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.395897
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.286244
• LogD (pH = 7.4): 2.2863572
• Log P: 2.2863586
• 摩尔折射率: 119.0184 cm^3
• 极化性: 43.49596 Å^3
• 极化表面积: 80.48 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.28
• LOG S: -3.93
• 极化表面积: 80.48 Å^2
• 可自由旋转的化学键: 7