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

• ChemBase编号: 563304
• 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)c2c(nc3c(c2)cc(cc3)C)C)C)C)c([nH]nc1C)C
• Canonical SMILES: Cc1ccc2c(c1)cc(c(n2)C)C(=O)N(C(c1c(C)n[nH]c1C)C)C
• InChI: InChI=1S/C20H24N4O/c1-11-7-8-18-16(9-11)10-17(12(2)21-18)20(25)24(6)15(5)19-13(3)22-23-14(19)4/h7-10,15H,1-6H3,(H,22,23)
• InChIKey: ZOXGZFUCCORFKJ-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,2,6-trimethylquinoline-3-carboxamide
• IUPAC传统名: N-[1-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-N,2,6-trimethylquinoline-3-carboxamide
• 别名: N-[1-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-N,2,6-trimethylquinoline-3-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): 2.831811
• LogD (pH = 7.4): 2.8496175
• Log P: 2.849848
• 摩尔折射率: 100.9438 cm^3
• 极化性: 38.764297 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