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

• ChemBase编号: 744738
• 分子式: C20H24N4O
• 平均质量: 336.43076
• 单一同位素质量: 336.19501141
• SMILES: c1(C(=O)N(CCn2nc(cc2C)C)C)c(nc2c(c1)cc(cc2)C)C
• Canonical SMILES: Cc1ccc2c(c1)cc(c(n2)C)C(=O)N(CCn1nc(cc1C)C)C
• InChI: InChI=1S/C20H24N4O/c1-13-6-7-19-17(10-13)12-18(16(4)21-19)20(25)23(5)8-9-24-15(3)11-14(2)22-24/h6-7,10-12H,8-9H2,1-5H3
• InChIKey: PWLDQQYQTRQGNY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(3,5-dimethyl-1H-pyrazol-1-yl)ethyl]-N,2,6-trimethylquinoline-3-carboxamide
• IUPAC传统名: N-[2-(3,5-dimethylpyrazol-1-yl)ethyl]-N,2,6-trimethylquinoline-3-carboxamide
• 别名: N-[2-(3,5-dimethyl-1H-pyrazol-1-yl)ethyl]-N,2,6-trimethyl-3-quinolinecarboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.615813
• LogD (pH = 7.4): 2.6339617
• Log P: 2.634197
• 摩尔折射率: 111.2174 cm^3
• 极化性: 38.767788 Å^3
• 极化表面积: 51.02 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: 4
• 质子供体: 0
• Log P: 3.03
• LOG S: -5.46
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 4