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

• ChemBase编号: 603579
• 分子式: C12H11N5
• 平均质量: 225.24924
• 单一同位素质量: 225.10144538
• SMILES: n1c(cc([nH]1)Cn1cnnc1)c1ccccc1
• Canonical SMILES: c1ccc(cc1)c1n[nH]c(c1)Cn1cnnc1
• InChI: InChI=1S/C12H11N5/c1-2-4-10(5-3-1)12-6-11(15-16-12)7-17-8-13-14-9-17/h1-6,8-9H,7H2,(H,15,16)
• InChIKey: LFCLLKWDXMWCHL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.31747
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.0992068
• LogD (pH = 7.4): 1.0997274
• Log P: 1.0997341
• 摩尔折射率: 67.0674 cm^3
• 极化性: 25.3775 Å^3
• 极化表面积: 59.39 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: 3
• 质子供体: 1
• Log P: 0.73
• LOG S: -1.47
• 极化表面积: 59.39 Å^2
• 可自由旋转的化学键: 3