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

• ChemBase编号: 495545
• 分子式: C18H20N4O3
• 平均质量: 340.3764
• 单一同位素质量: 340.15354052
• SMILES: c1(C(=O)N(C)C)c2c(nc(c3cn(nc3)CCO)c1)cc(cc2)OC
• Canonical SMILES: OCCn1ncc(c1)c1nc2cc(OC)ccc2c(c1)C(=O)N(C)C
• InChI: InChI=1S/C18H20N4O3/c1-21(2)18(24)15-9-16(12-10-19-22(11-12)6-7-23)20-17-8-13(25-3)4-5-14(15)17/h4-5,8-11,23H,6-7H2,1-3H3
• InChIKey: AYHBVGOYPLEUIW-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,N-dimethylquinoline-4-carboxamide
• IUPAC传统名: 2-[1-(2-hydroxyethyl)pyrazol-4-yl]-7-methoxy-N,N-dimethylquinoline-4-carboxamide
• 别名: 2-[1-(2-hydroxyethyl)-1H-pyrazol-4-yl]-7-methoxy-N,N-dimethylquinoline-4-carboxamide

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): 1.0419394
• LogD (pH = 7.4): 1.0420539
• Log P: 1.0420554
• 摩尔折射率: 105.2742 cm^3
• 极化性: 37.964405 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: 0.82
• LOG S: -2.38
• 极化表面积: 80.48 Å^2
• 可自由旋转的化学键: 5