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

• ChemBase编号: 767409
• 分子式: C21H22N6O2
• 平均质量: 390.43838
• 单一同位素质量: 390.18042397
• SMILES: n1c(onc1CC)C(NC(=O)c1c(c(nc2c1cc(cc2)C)c1c[nH]nc1)C)C
• Canonical SMILES: CCc1noc(n1)C(NC(=O)c1c(C)c(nc2c1cc(C)cc2)c1c[nH]nc1)C
• InChI: InChI=1S/C21H22N6O2/c1-5-17-26-21(29-27-17)13(4)24-20(28)18-12(3)19(14-9-22-23-10-14)25-16-7-6-11(2)8-15(16)18/h6-10,13H,5H2,1-4H3,(H,22,23)(H,24,28)
• InChIKey: XCZPEWCRBGVUEF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(3-ethyl-1,2,4-oxadiazol-5-yl)ethyl]-3,6-dimethyl-2-(1H-pyrazol-4-yl)quinoline-4-carboxamide
• IUPAC传统名: N-[1-(3-ethyl-1,2,4-oxadiazol-5-yl)ethyl]-3,6-dimethyl-2-(1H-pyrazol-4-yl)quinoline-4-carboxamide
• 别名: N-[1-(3-ethyl-1,2,4-oxadiazol-5-yl)ethyl]-3,6-dimethyl-2-(1H-pyrazol-4-yl)quinoline-4-carboxamide

理论计算性质

JChem

• Acid pKa: 12.44562
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 3.889447
• LogD (pH = 7.4): 3.8896194
• Log P: 3.8896255
• 摩尔折射率: 110.7893 cm^3
• 极化性: 43.054234 Å^3
• 极化表面积: 109.59 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: 2
• Log P: 2.67
• LOG S: -4.32
• 极化表面积: 109.59 Å^2
• 可自由旋转的化学键: 5