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

• ChemBase编号: 609624
• 分子式: C22H26N4O3
• 平均质量: 394.46684
• 单一同位素质量: 394.20049071
• SMILES: c1(C(=O)N(C2CCOCC2)C)c2c(nc(c3cn(nc3)CCO)c1)c(ccc2)C
• Canonical SMILES: OCCn1ncc(c1)c1cc(C(=O)N(C2CCOCC2)C)c2c(n1)c(C)ccc2
• InChI: InChI=1S/C22H26N4O3/c1-15-4-3-5-18-19(22(28)25(2)17-6-10-29-11-7-17)12-20(24-21(15)18)16-13-23-26(14-16)8-9-27/h3-5,12-14,17,27H,6-11H2,1-2H3
• InChIKey: OVSISTJTDVPENX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[1-(2-hydroxyethyl)-1H-pyrazol-4-yl]-N,8-dimethyl-N-(oxan-4-yl)quinoline-4-carboxamide
• IUPAC传统名: 2-[1-(2-hydroxyethyl)pyrazol-4-yl]-N,8-dimethyl-N-(oxan-4-yl)quinoline-4-carboxamide
• 别名: 2-[1-(2-hydroxyethyl)-1H-pyrazol-4-yl]-N,8-dimethyl-N-(tetrahydro-2H-pyran-4-yl)quinoline-4-carboxamide

理论计算性质

JChem

• Acid pKa: 15.395947
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.6742674
• LogD (pH = 7.4): 1.6743332
• Log P: 1.6743342
• 摩尔折射率: 122.3277 cm^3
• 极化性: 44.546368 Å^3
• 极化表面积: 80.48 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: 5
• 质子供体: 1
• Log P: 0.72
• LOG S: -2.69
• 极化表面积: 80.48 Å^2
• 可自由旋转的化学键: 5