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

• ChemBase编号: 572743
• 分子式: C15H17N5
• 平均质量: 267.32898
• 单一同位素质量: 267.14839557
• SMILES: n1(c(nnc1)CCn1nccc1)C(c1ccccc1)C
• Canonical SMILES: CC(n1cnnc1CCn1cccn1)c1ccccc1
• InChI: InChI=1S/C15H17N5/c1-13(14-6-3-2-4-7-14)20-12-16-18-15(20)8-11-19-10-5-9-17-19/h2-7,9-10,12-13H,8,11H2,1H3
• InChIKey: AIUDUDZQGWEMJF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(1-phenylethyl)-3-[2-(1H-pyrazol-1-yl)ethyl]-4H-1,2,4-triazole
• IUPAC传统名: 4-(1-phenylethyl)-3-[2-(pyrazol-1-yl)ethyl]-1,2,4-triazole
• 别名: 4-(1-phenylethyl)-3-[2-(1H-pyrazol-1-yl)ethyl]-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): 1.7207835
• LogD (pH = 7.4): 1.721551
• Log P: 1.7215607
• 摩尔折射率: 90.6995 cm^3
• 极化性: 29.383614 Å^3
• 极化表面积: 48.53 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.77
• LOG S: -2.66
• 极化表面积: 48.53 Å^2
• 可自由旋转的化学键: 5