N-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-N,2,7,8-tetramethylquinoline-4-carboxamide

• ChemBase编号: 741524
• 分子式: C21H26N4O
• 平均质量: 350.45734
• 单一同位素质量: 350.21066147
• SMILES: c1(C(=O)N(CCc2c([nH]nc2C)C)C)c2c(nc(c1)C)c(c(cc2)C)C
• Canonical SMILES: Cc1cc(C(=O)N(CCc2c(C)n[nH]c2C)C)c2c(n1)c(C)c(cc2)C
• InChI: InChI=1S/C21H26N4O/c1-12-7-8-18-19(11-13(2)22-20(18)14(12)3)21(26)25(6)10-9-17-15(4)23-24-16(17)5/h7-8,11H,9-10H2,1-6H3,(H,23,24)
• InChIKey: WNBUEPVOZKVPGE-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,2,7,8-tetramethylquinoline-4-carboxamide
• IUPAC传统名: N-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-N,2,7,8-tetramethylquinoline-4-carboxamide
• 别名: N-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-N,2,7,8-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): 3.2225628
• LogD (pH = 7.4): 3.235193
• Log P: 3.2353556
• 摩尔折射率: 106.3212 cm^3
• 极化性: 40.534054 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