2-oxo-N-[2-(1-phenyl-1H-pyrazol-4-yl)ethyl]-1,2,5,6,7,8-hexahydroquinoline-3-carboxamide

• ChemBase编号: 422334
• 分子式: C21H22N4O2
• 平均质量: 362.42498
• 单一同位素质量: 362.17427596
• SMILES: c1(c(=O)[nH]c2c(c1)CCCC2)C(=O)NCCc1cn(nc1)c1ccccc1
• Canonical SMILES: O=C(c1cc2CCCCc2[nH]c1=O)NCCc1cnn(c1)c1ccccc1
• InChI: InChI=1S/C21H22N4O2/c26-20(18-12-16-6-4-5-9-19(16)24-21(18)27)22-11-10-15-13-23-25(14-15)17-7-2-1-3-8-17/h1-3,7-8,12-14H,4-6,9-11H2,(H,22,26)(H,24,27)
• InChIKey: LSXZEYUNVGOYEA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-oxo-N-[2-(1-phenyl-1H-pyrazol-4-yl)ethyl]-1,2,5,6,7,8-hexahydroquinoline-3-carboxamide
• IUPAC传统名: 2-oxo-N-[2-(1-phenylpyrazol-4-yl)ethyl]-5,6,7,8-tetrahydro-1H-quinoline-3-carboxamide
• 别名: 2-oxo-N-[2-(1-phenyl-1H-pyrazol-4-yl)ethyl]-1,2,5,6,7,8-hexahydroquinoline-3-carboxamide

理论计算性质

JChem

• Acid pKa: 10.964431
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.0685492
• LogD (pH = 7.4): 2.068485
• Log P: 2.0685904
• 摩尔折射率: 105.9917 cm^3
• 极化性: 39.978157 Å^3
• 极化表面积: 76.02 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: 3
• 质子供体: 2
• Log P: 2.22
• LOG S: -3.74
• 极化表面积: 79.78 Å^2
• 可自由旋转的化学键: 5