4-(3,5-dimethyl-1H-pyrazol-1-yl)-N-{2-[3-(pyridin-3-yl)-1,2,4-oxadiazol-5-yl]ethyl}benzamide

• ChemBase编号: 623711
• 分子式: C21H20N6O2
• 平均质量: 388.4225
• 单一同位素质量: 388.16477391
• SMILES: n1(nc(cc1C)C)c1ccc(C(=O)NCCc2nc(no2)c2cnccc2)cc1
• Canonical SMILES: Cc1nn(c(c1)C)c1ccc(cc1)C(=O)NCCc1onc(n1)c1cccnc1
• InChI: InChI=1S/C21H20N6O2/c1-14-12-15(2)27(25-14)18-7-5-16(6-8-18)21(28)23-11-9-19-24-20(26-29-19)17-4-3-10-22-13-17/h3-8,10,12-13H,9,11H2,1-2H3,(H,23,28)
• InChIKey: HBXHATXTFORYTE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(3,5-dimethyl-1H-pyrazol-1-yl)-N-{2-[3-(pyridin-3-yl)-1,2,4-oxadiazol-5-yl]ethyl}benzamide
• IUPAC传统名: 4-(3,5-dimethylpyrazol-1-yl)-N-{2-[3-(pyridin-3-yl)-1,2,4-oxadiazol-5-yl]ethyl}benzamide
• 别名: 4-(3,5-dimethyl-1H-pyrazol-1-yl)-N-{2-[3-(3-pyridinyl)-1,2,4-oxadiazol-5-yl]ethyl}benzamide

理论计算性质

JChem

• Acid pKa: 15.40631
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.3559306
• LogD (pH = 7.4): 2.3629413
• Log P: 2.3630311
• 摩尔折射率: 120.6453 cm^3
• 极化性: 41.533096 Å^3
• 极化表面积: 98.73 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 2.97
• LOG S: -4.57
• 极化表面积: 98.73 Å^2
• 可自由旋转的化学键: 6