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

• ChemBase编号: 739811
• 分子式: C14H15N5
• 平均质量: 253.3024
• 单一同位素质量: 253.13274551
• SMILES: c1(n(cnn1)c1ccccc1)Cc1c([nH]nc1C)C
• Canonical SMILES: Cc1[nH]nc(c1Cc1nncn1c1ccccc1)C
• InChI: InChI=1S/C14H15N5/c1-10-13(11(2)17-16-10)8-14-18-15-9-19(14)12-6-4-3-5-7-12/h3-7,9H,8H2,1-2H3,(H,16,17)
• InChIKey: UJPBRVKERFMDHW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.435884
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.3649893
• LogD (pH = 7.4): 1.3684345
• Log P: 1.3684787
• 摩尔折射率: 86.8138 cm^3
• 极化性: 28.221115 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: 1.03
• LOG S: -1.93
• 极化表面积: 59.39 Å^2
• 可自由旋转的化学键: 3