N-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-N,2,6,8-tetramethylquinoline-4-carboxamide

• ChemBase编号: 368829
• 分子式: C21H26N4O
• 平均质量: 350.45734
• 单一同位素质量: 350.21066147
• SMILES: c1(c2c(nc(c1)C)c(cc(c2)C)C)C(=O)N(CCc1c([nH]nc1C)C)C
• Canonical SMILES: Cc1cc(C)c2c(c1)c(cc(n2)C)C(=O)N(CCc1c(C)n[nH]c1C)C
• InChI: InChI=1S/C21H26N4O/c1-12-9-13(2)20-18(10-12)19(11-14(3)22-20)21(26)25(6)8-7-17-15(4)23-24-16(17)5/h9-11H,7-8H2,1-6H3,(H,23,24)
• InChIKey: YBLJFHBCMOYHFN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-N,2,6,8-tetramethylquinoline-4-carboxamide
• IUPAC传统名: N-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-N,2,6,8-tetramethylquinoline-4-carboxamide
• 别名: N-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-N,2,6,8-tetramethyl-4-quinolinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.186694
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.2267923
• LogD (pH = 7.4): 3.2352474
• Log P: 3.2353556
• 摩尔折射率: 106.3212 cm^3
• 极化性: 40.534256 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: 3.12
• LOG S: -4.42
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 4