5-[3-(oxolan-3-yl)-1H-1,2,4-triazol-5-yl]-2-phenyl-2,3-dihydro-1H-pyrazol-3-one

• ChemBase编号: 569645
• 分子式: C15H15N5O2
• 平均质量: 297.3119
• 单一同位素质量: 297.12257475
• SMILES: c1(c2nc(n[nH]2)C2COCC2)[nH]n(c(=O)c1)c1ccccc1
• Canonical SMILES: O=c1cc([nH]n1c1ccccc1)c1[nH]nc(n1)C1COCC1
• InChI: InChI=1S/C15H15N5O2/c21-13-8-12(19-20(13)11-4-2-1-3-5-11)15-16-14(17-18-15)10-6-7-22-9-10/h1-5,8,10,19H,6-7,9H2,(H,16,17,18)
• InChIKey: FKYAVPATMYVHGB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[3-(oxolan-3-yl)-1H-1,2,4-triazol-5-yl]-2-phenyl-2,3-dihydro-1H-pyrazol-3-one
• IUPAC传统名: 5-[5-(oxolan-3-yl)-2H-1,2,4-triazol-3-yl]-2-phenyl-1H-pyrazol-3-one
• 别名: 2-phenyl-5-[3-(tetrahydrofuran-3-yl)-1H-1,2,4-triazol-5-yl]-1,2-dihydro-3H-pyrazol-3-one

理论计算性质

JChem

• Acid pKa: 5.867526
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.8264703
• LogD (pH = 7.4): -0.71380997
• Log P: 0.97802764
• 摩尔折射率: 92.9578 cm^3
• 极化性: 30.090282 Å^3
• 极化表面积: 83.14 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.52
• LOG S: -1.81
• 极化表面积: 88.59 Å^2
• 可自由旋转的化学键: 3