N,1-dimethyl-2-oxo-N-[2-(1H-pyrazol-1-yl)ethyl]-1,2-dihydroquinoline-3-carboxamide

• ChemBase编号: 791393
• 分子式: C17H18N4O2
• 平均质量: 310.35042
• 单一同位素质量: 310.14297584
• SMILES: c1(c(=O)n(c2c(c1)cccc2)C)C(=O)N(CCn1nccc1)C
• Canonical SMILES: CN(C(=O)c1cc2ccccc2n(c1=O)C)CCn1cccn1
• InChI: InChI=1S/C17H18N4O2/c1-19(10-11-21-9-5-8-18-21)16(22)14-12-13-6-3-4-7-15(13)20(2)17(14)23/h3-9,12H,10-11H2,1-2H3
• InChIKey: BNVCTAQARKRFHE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,1-dimethyl-2-oxo-N-[2-(1H-pyrazol-1-yl)ethyl]-1,2-dihydroquinoline-3-carboxamide
• IUPAC传统名: N,1-dimethyl-2-oxo-N-[2-(pyrazol-1-yl)ethyl]quinoline-3-carboxamide
• 别名: N,1-dimethyl-2-oxo-N-[2-(1H-pyrazol-1-yl)ethyl]-1,2-dihydroquinoline-3-carboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.9183092
• LogD (pH = 7.4): 0.9184403
• Log P: 0.91844195
• 摩尔折射率: 99.0774 cm^3
• 极化性: 32.972244 Å^3
• 极化表面积: 58.44 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 0.71
• LOG S: -2.07
• 极化表面积: 60.13 Å^2
• 可自由旋转的化学键: 4