6-ethyl-2-[1-(2-hydroxyethyl)-1H-pyrazol-4-yl]-N-methyl-N-(propan-2-yl)quinoline-4-carboxamide

• ChemBase编号: 532383
• 分子式: C21H26N4O2
• 平均质量: 366.45674
• 单一同位素质量: 366.20557609
• SMILES: c1(C(=O)N(C(C)C)C)c2c(nc(c3cn(nc3)CCO)c1)ccc(c2)CC
• Canonical SMILES: OCCn1ncc(c1)c1nc2ccc(cc2c(c1)C(=O)N(C(C)C)C)CC
• InChI: InChI=1S/C21H26N4O2/c1-5-15-6-7-19-17(10-15)18(21(27)24(4)14(2)3)11-20(23-19)16-12-22-25(13-16)8-9-26/h6-7,10-14,26H,5,8-9H2,1-4H3
• InChIKey: DEPNLJAKQOZJOO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-ethyl-2-[1-(2-hydroxyethyl)-1H-pyrazol-4-yl]-N-methyl-N-(propan-2-yl)quinoline-4-carboxamide
• IUPAC传统名: 6-ethyl-2-[1-(2-hydroxyethyl)pyrazol-4-yl]-N-isopropyl-N-methylquinoline-4-carboxamide
• 别名: 6-ethyl-2-[1-(2-hydroxyethyl)-1H-pyrazol-4-yl]-N-isopropyl-N-methylquinoline-4-carboxamide

理论计算性质

JChem

• Acid pKa: 15.395934
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.9310231
• LogD (pH = 7.4): 2.9310987
• Log P: 2.9310997
• 摩尔折射率: 117.6206 cm^3
• 极化性: 42.762074 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: 2.46
• LOG S: -3.97
• 极化表面积: 71.25 Å^2
• 可自由旋转的化学键: 6