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

• ChemBase编号: 654294
• 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)N(Cc1ccc(n2nccc2)cc1)C
• Canonical SMILES: CN(C(=O)c1cc2CCCCc2[nH]c1=O)Cc1ccc(cc1)n1cccn1
• InChI: InChI=1S/C21H22N4O2/c1-24(14-15-7-9-17(10-8-15)25-12-4-11-22-25)21(27)18-13-16-5-2-3-6-19(16)23-20(18)26/h4,7-13H,2-3,5-6,14H2,1H3,(H,23,26)
• InChIKey: MIPAMFHAKHFVLC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.963459
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.0035467
• LogD (pH = 7.4): 2.0034995
• Log P: 2.0036054
• 摩尔折射率: 106.1334 cm^3
• 极化性: 39.975773 Å^3
• 极化表面积: 67.23 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: 1
• Log P: 1.62
• LOG S: -3.23
• 极化表面积: 70.99 Å^2
• 可自由旋转的化学键: 4