2-(1-ethyl-1H-pyrazol-4-yl)-N-methyl-N-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]quinoline-4-carboxamide

• ChemBase编号: 584723
• 分子式: C20H20N6O2
• 平均质量: 376.4118
• 单一同位素质量: 376.16477391
• SMILES: c1(c2nc3c(c(C(=O)N(Cc4nonc4C)C)c2)cccc3)cn(nc1)CC
• Canonical SMILES: CCn1ncc(c1)c1nc2ccccc2c(c1)C(=O)N(Cc1nonc1C)C
• InChI: InChI=1S/C20H20N6O2/c1-4-26-11-14(10-21-26)18-9-16(15-7-5-6-8-17(15)22-18)20(27)25(3)12-19-13(2)23-28-24-19/h5-11H,4,12H2,1-3H3
• InChIKey: DTTWMVMQJFKEAF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(1-ethyl-1H-pyrazol-4-yl)-N-methyl-N-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]quinoline-4-carboxamide
• IUPAC传统名: 2-(1-ethylpyrazol-4-yl)-N-methyl-N-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]quinoline-4-carboxamide
• 别名: 2-(1-ethyl-1H-pyrazol-4-yl)-N-methyl-N-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]quinoline-4-carboxamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.7727283
• LogD (pH = 7.4): 1.7727962
• Log P: 1.7727971
• 摩尔折射率: 116.3198 cm^3
• 极化性: 41.293957 Å^3
• 极化表面积: 89.94 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 2.24
• LOG S: -3.86
• 极化表面积: 89.94 Å^2
• 可自由旋转的化学键: 5