3-(1-ethyl-1H-pyrazol-4-yl)-4-(1-phenylethyl)-4H-1,2,4-triazole

• ChemBase编号: 668034
• 分子式: C15H17N5
• 平均质量: 267.32898
• 单一同位素质量: 267.14839557
• SMILES: n1(c(c2cn(nc2)CC)nnc1)C(c1ccccc1)C
• Canonical SMILES: CCn1ncc(c1)c1nncn1C(c1ccccc1)C
• InChI: InChI=1S/C15H17N5/c1-3-19-10-14(9-17-19)15-18-16-11-20(15)12(2)13-7-5-4-6-8-13/h4-12H,3H2,1-2H3
• InChIKey: WYXKCVAPPAAWBO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(1-ethyl-1H-pyrazol-4-yl)-4-(1-phenylethyl)-4H-1,2,4-triazole
• IUPAC传统名: 3-(1-ethylpyrazol-4-yl)-4-(1-phenylethyl)-1,2,4-triazole
• 别名: 3-(1-ethyl-1H-pyrazol-4-yl)-4-(1-phenylethyl)-4H-1,2,4-triazole

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.0683165
• LogD (pH = 7.4): 2.0684845
• Log P: 2.0684867
• 摩尔折射率: 101.9107 cm^3
• 极化性: 30.152205 Å^3
• 极化表面积: 48.53 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.6
• LOG S: -3.37
• 极化表面积: 48.53 Å^2
• 可自由旋转的化学键: 4