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

• ChemBase编号: 441632
• 分子式: C18H24N4O2
• 平均质量: 328.40876
• 单一同位素质量: 328.18992603
• SMILES: c1(c(=O)[nH]c2c(c1)CCCC2)C(=O)N(Cc1cn(nc1)CC)CC
• Canonical SMILES: CCN(C(=O)c1cc2CCCCc2[nH]c1=O)Cc1cnn(c1)CC
• InChI: InChI=1S/C18H24N4O2/c1-3-21(11-13-10-19-22(4-2)12-13)18(24)15-9-14-7-5-6-8-16(14)20-17(15)23/h9-10,12H,3-8,11H2,1-2H3,(H,20,23)
• InChIKey: KBHLRAVHZBMARR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.963384
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.059186
• LogD (pH = 7.4): 1.0591567
• Log P: 1.0592628
• 摩尔折射率: 106.1723 cm^3
• 极化性: 35.16128 Å^3
• 极化表面积: 67.23 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: 1
• Log P: 1.32
• LOG S: -2.72
• 极化表面积: 70.99 Å^2
• 可自由旋转的化学键: 5