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

• ChemBase编号: 732364
• 分子式: C21H20N6O2
• 平均质量: 388.4225
• 单一同位素质量: 388.16477391
• SMILES: n1c(noc1CNC(=O)c1ccc(Cn2nc(cc2C)C)cc1)c1ncccc1
• Canonical SMILES: Cc1nn(c(c1)C)Cc1ccc(cc1)C(=O)NCc1onc(n1)c1ccccn1
• InChI: InChI=1S/C21H20N6O2/c1-14-11-15(2)27(25-14)13-16-6-8-17(9-7-16)21(28)23-12-19-24-20(26-29-19)18-5-3-4-10-22-18/h3-11H,12-13H2,1-2H3,(H,23,28)
• InChIKey: OENMPSIICPQEGP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.550348
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.6308613
• LogD (pH = 7.4): 2.633594
• Log P: 2.6336288
• 摩尔折射率: 130.7282 cm^3
• 极化性: 40.791134 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: 2.06
• LOG S: -3.79
• 极化表面积: 98.73 Å^2
• 可自由旋转的化学键: 6