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

• ChemBase编号: 528682
• 分子式: C17H13N7O2
• 平均质量: 347.33082
• 单一同位素质量: 347.11307269
• SMILES: c1(nc(on1)CNC(=O)c1ccc(c2n[nH]cc2)cc1)c1ncccn1
• Canonical SMILES: O=C(c1ccc(cc1)c1n[nH]cc1)NCc1onc(n1)c1ncccn1
• InChI: InChI=1S/C17H13N7O2/c25-17(12-4-2-11(3-5-12)13-6-9-21-23-13)20-10-14-22-16(24-26-14)15-18-7-1-8-19-15/h1-9H,10H2,(H,20,25)(H,21,23)
• InChIKey: APLQEDZKVBEUNP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.021612
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 2.1783755
• LogD (pH = 7.4): 2.1785226
• Log P: 2.1785245
• 摩尔折射率: 115.3907 cm^3
• 极化性: 35.321358 Å^3
• 极化表面积: 122.48 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 2
• Log P: 0.75
• LOG S: -2.37
• 极化表面积: 122.48 Å^2
• 可自由旋转的化学键: 5