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

• ChemBase编号: 473645
• 分子式: C14H15N7O2
• 平均质量: 313.3146
• 单一同位素质量: 313.12872276
• SMILES: c1(nc(on1)CNC(=O)C(n1nccc1)CC)c1ncccn1
• Canonical SMILES: CCC(n1cccn1)C(=O)NCc1onc(n1)c1ncccn1
• InChI: InChI=1S/C14H15N7O2/c1-2-10(21-8-4-7-18-21)14(22)17-9-11-19-13(20-23-11)12-15-5-3-6-16-12/h3-8,10H,2,9H2,1H3,(H,17,22)
• InChIKey: RJZRJNMQRNHAQC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.923554
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.1422385
• LogD (pH = 7.4): 1.1423297
• Log P: 1.1423428
• 摩尔折射率: 113.6888 cm^3
• 极化性: 30.199001 Å^3
• 极化表面积: 111.62 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: 7
• 质子供体: 1
• Log P: 0.22
• LOG S: -2.98
• 极化表面积: 111.62 Å^2
• 可自由旋转的化学键: 6