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

• ChemBase编号: 357191
• 分子式: C19H22N4O
• 平均质量: 322.40418
• 单一同位素质量: 322.17936134
• SMILES: c1(c2c(nc(c1)C)c(cc(c2)C)C)C(=O)N(CCc1c[nH]nc1)C
• Canonical SMILES: Cc1cc(C)c2c(c1)c(cc(n2)C)C(=O)N(CCc1cn[nH]c1)C
• InChI: InChI=1S/C19H22N4O/c1-12-7-13(2)18-16(8-12)17(9-14(3)22-18)19(24)23(4)6-5-15-10-20-21-11-15/h7-11H,5-6H2,1-4H3,(H,20,21)
• InChIKey: LSLNNNVIRFMASC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.29559
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.8991127
• LogD (pH = 7.4): 2.904357
• Log P: 2.9044242
• 摩尔折射率: 96.58 cm^3
• 极化性: 37.007122 Å^3
• 极化表面积: 61.88 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: 2.2
• LOG S: -3.43
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 4