1-methyl-3-(2-methylpropyl)-N-[2-(5-phenyl-1,2,4-oxadiazol-3-yl)ethyl]-1H-pyrazole-5-carboxamide

• ChemBase编号: 342400
• 分子式: C19H23N5O2
• 平均质量: 353.41822
• 单一同位素质量: 353.185175
• SMILES: c1(n(nc(c1)CC(C)C)C)C(=O)NCCc1nc(on1)c1ccccc1
• Canonical SMILES: CC(Cc1nn(c(c1)C(=O)NCCc1noc(n1)c1ccccc1)C)C
• InChI: InChI=1S/C19H23N5O2/c1-13(2)11-15-12-16(24(3)22-15)18(25)20-10-9-17-21-19(26-23-17)14-7-5-4-6-8-14/h4-8,12-13H,9-11H2,1-3H3,(H,20,25)
• InChIKey: SYWRSEYUDXSDNR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-3-(2-methylpropyl)-N-[2-(5-phenyl-1,2,4-oxadiazol-3-yl)ethyl]-1H-pyrazole-5-carboxamide
• IUPAC传统名: 2-methyl-5-(2-methylpropyl)-N-[2-(5-phenyl-1,2,4-oxadiazol-3-yl)ethyl]pyrazole-3-carboxamide
• 别名: 3-isobutyl-1-methyl-N-[2-(5-phenyl-1,2,4-oxadiazol-3-yl)ethyl]-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 14.436861
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.0413768
• LogD (pH = 7.4): 3.0414636
• Log P: 3.0414648
• 摩尔折射率: 121.7224 cm^3
• 极化性: 37.694866 Å^3
• 极化表面积: 85.84 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.53
• LOG S: -3.94
• 极化表面积: 85.84 Å^2
• 可自由旋转的化学键: 7