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

• ChemBase编号: 621999
• 分子式: C20H24N4O
• 平均质量: 336.43076
• 单一同位素质量: 336.19501141
• SMILES: c1(C(N(C(=O)c2c3c(nc(c2)C)c(ccc3)C)C)C)c([nH]nc1C)C
• Canonical SMILES: Cc1cc(C(=O)N(C(c2c(C)n[nH]c2C)C)C)c2c(n1)c(C)ccc2
• InChI: InChI=1S/C20H24N4O/c1-11-8-7-9-16-17(10-12(2)21-19(11)16)20(25)24(6)15(5)18-13(3)22-23-14(18)4/h7-10,15H,1-6H3,(H,22,23)
• InChIKey: CEMYNAGRSAOOHW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.012172
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.843339
• LogD (pH = 7.4): 2.8497658
• Log P: 2.849848
• 摩尔折射率: 100.9438 cm^3
• 极化性: 38.767467 Å^3
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.92
• LOG S: -4.15
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 3