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

• ChemBase编号: 792354
• 分子式: C20H24N4O
• 平均质量: 336.43076
• 单一同位素质量: 336.19501141
• SMILES: c1(C(=O)N(Cc2c(nn(c2)CC)C)C)c(nc2c(c1)cc(cc2)C)C
• Canonical SMILES: CCn1nc(c(c1)CN(C(=O)c1cc2cc(C)ccc2nc1C)C)C
• InChI: InChI=1S/C20H24N4O/c1-6-24-12-17(14(3)22-24)11-23(5)20(25)18-10-16-9-13(2)7-8-19(16)21-15(18)4/h7-10,12H,6,11H2,1-5H3
• InChIKey: HUXFORFRWBVEIO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1-ethyl-3-methyl-1H-pyrazol-4-yl)methyl]-N,2,6-trimethylquinoline-3-carboxamide
• IUPAC传统名: N-[(1-ethyl-3-methylpyrazol-4-yl)methyl]-N,2,6-trimethylquinoline-3-carboxamide
• 别名: N-[(1-ethyl-3-methyl-1H-pyrazol-4-yl)methyl]-N,2,6-trimethylquinoline-3-carboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.698172
• LogD (pH = 7.4): 2.7139904
• Log P: 2.7141957
• 摩尔折射率: 111.3399 cm^3
• 极化性: 38.76253 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: 3
• 质子供体: 0
• Log P: 2.94
• LOG S: -4.16
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 4