2,6,8-trimethyl-N-[2-(1H-pyrazol-4-yl)ethyl]quinoline-4-carboxamide

• ChemBase编号: 602365
• 分子式: C18H20N4O
• 平均质量: 308.3776
• 单一同位素质量: 308.16371128
• SMILES: c12c(nc(cc1C(=O)NCCc1c[nH]nc1)C)c(cc(c2)C)C
• Canonical SMILES: Cc1cc(C)c2c(c1)c(cc(n2)C)C(=O)NCCc1cn[nH]c1
• InChI: InChI=1S/C18H20N4O/c1-11-6-12(2)17-15(7-11)16(8-13(3)22-17)18(23)19-5-4-14-9-20-21-10-14/h6-10H,4-5H2,1-3H3,(H,19,23)(H,20,21)
• InChIKey: IQDZRTQKFILSJP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,6,8-trimethyl-N-[2-(1H-pyrazol-4-yl)ethyl]quinoline-4-carboxamide
• IUPAC传统名: 2,6,8-trimethyl-N-[2-(1H-pyrazol-4-yl)ethyl]quinoline-4-carboxamide
• 别名: 2,6,8-trimethyl-N-[2-(1H-pyrazol-4-yl)ethyl]-4-quinolinecarboxamide

理论计算性质

JChem

• Acid pKa: 14.262388
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.6749942
• LogD (pH = 7.4): 2.680675
• Log P: 2.680748
• 摩尔折射率: 91.6833 cm^3
• 极化性: 35.16251 Å^3
• 极化表面积: 70.67 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: 2.45
• LOG S: -3.54
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 4