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

• ChemBase编号: 756448
• 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)NCc1ccc(c2nc(on2)C)cc1
• Canonical SMILES: CC(Cc1nn(c(c1)C(=O)NCc1ccc(cc1)c1noc(n1)C)C)C
• InChI: InChI=1S/C19H23N5O2/c1-12(2)9-16-10-17(24(4)22-16)19(25)20-11-14-5-7-15(8-6-14)18-21-13(3)26-23-18/h5-8,10,12H,9,11H2,1-4H3,(H,20,25)
• InChIKey: PWGGAQSHKDQGOO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.368524
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.8922143
• LogD (pH = 7.4): 2.8923006
• Log P: 2.8923018
• 摩尔折射率: 122.2625 cm^3
• 极化性: 37.611103 Å^3
• 极化表面积: 85.84 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: 5
• 质子供体: 1
• Log P: 2.96
• LOG S: -4.3
• 极化表面积: 85.84 Å^2
• 可自由旋转的化学键: 6