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

• ChemBase编号: 627554
• 分子式: C22H24N4O2
• 平均质量: 376.45156
• 单一同位素质量: 376.18992603
• SMILES: c1(C(=O)N(C(c2n[nH]c(c2)c2ccccc2)C)C)c(=O)[nH]c2c(c1)CCCC2
• Canonical SMILES: CN(C(=O)c1cc2CCCCc2[nH]c1=O)C(c1n[nH]c(c1)c1ccccc1)C
• InChI: InChI=1S/C22H24N4O2/c1-14(19-13-20(25-24-19)15-8-4-3-5-9-15)26(2)22(28)17-12-16-10-6-7-11-18(16)23-21(17)27/h3-5,8-9,12-14H,6-7,10-11H2,1-2H3,(H,23,27)(H,24,25)
• InChIKey: SCWRQYPXDJGWKZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.8462925
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.4393883
• LogD (pH = 7.4): 2.439292
• Log P: 2.4394333
• 摩尔折射率: 110.4445 cm^3
• 极化性: 42.4963 Å^3
• 极化表面积: 78.09 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: 2
• Log P: 2.08
• LOG S: -3.72
• 极化表面积: 81.85 Å^2
• 可自由旋转的化学键: 4