3-(oxan-4-yl)-5-[4-(1H-pyrazol-1-yl)phenyl]-1H-1,2,4-triazole

• ChemBase编号: 426270
• 分子式: C16H17N5O
• 平均质量: 295.33908
• 单一同位素质量: 295.14331019
• SMILES: n1c(n[nH]c1c1ccc(n2nccc2)cc1)C1CCOCC1
• Canonical SMILES: O1CCC(CC1)c1n[nH]c(n1)c1ccc(cc1)n1cccn1
• InChI: InChI=1S/C16H17N5O/c1-8-17-21(9-1)14-4-2-12(3-5-14)15-18-16(20-19-15)13-6-10-22-11-7-13/h1-5,8-9,13H,6-7,10-11H2,(H,18,19,20)
• InChIKey: ZBPYAAXZFXJVIU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(oxan-4-yl)-5-[4-(1H-pyrazol-1-yl)phenyl]-1H-1,2,4-triazole
• IUPAC传统名: 3-(oxan-4-yl)-5-[4-(pyrazol-1-yl)phenyl]-1H-1,2,4-triazole
• 别名: 5-[4-(1H-pyrazol-1-yl)phenyl]-3-(tetrahydro-2H-pyran-4-yl)-1H-1,2,4-triazole

理论计算性质

JChem

• Acid pKa: 8.481254
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.498873
• LogD (pH = 7.4): 2.4658735
• Log P: 2.499467
• 摩尔折射率: 95.7579 cm^3
• 极化性: 32.684708 Å^3
• 极化表面积: 68.62 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: 1
• Log P: 1.77
• LOG S: -2.87
• 极化表面积: 68.62 Å^2
• 可自由旋转的化学键: 3