N-{[4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]methyl}-2-(1H-pyrazol-1-yl)butanamide

• ChemBase编号: 745304
• 分子式: C17H19N5O2
• 平均质量: 325.36506
• 单一同位素质量: 325.15387487
• SMILES: n1c(noc1C)c1ccc(CNC(=O)C(n2nccc2)CC)cc1
• Canonical SMILES: CCC(n1cccn1)C(=O)NCc1ccc(cc1)c1noc(n1)C
• InChI: InChI=1S/C17H19N5O2/c1-3-15(22-10-4-9-19-22)17(23)18-11-13-5-7-14(8-6-13)16-20-12(2)24-21-16/h4-10,15H,3,11H2,1-2H3,(H,18,23)
• InChIKey: XFIZRYZCBSVULS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.642607
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.411001
• LogD (pH = 7.4): 2.411104
• Log P: 2.4111054
• 摩尔折射率: 111.8633 cm^3
• 极化性: 34.29926 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: 1.87
• LOG S: -3.17
• 极化表面积: 85.84 Å^2
• 可自由旋转的化学键: 6