4-[2-(3-phenylpropoxy)phenyl]-4H-1,2,4-triazole

• ChemBase编号: 555682
• 分子式: C17H17N3O
• 平均质量: 279.33638
• 单一同位素质量: 279.13716218
• SMILES: n1(c2c(OCCCc3ccccc3)cccc2)cnnc1
• Canonical SMILES: c1ccc(cc1)CCCOc1ccccc1n1cnnc1
• InChI: InChI=1S/C17H17N3O/c1-2-7-15(8-3-1)9-6-12-21-17-11-5-4-10-16(17)20-13-18-19-14-20/h1-5,7-8,10-11,13-14H,6,9,12H2
• InChIKey: FDJSYOCUYWWZGJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[2-(3-phenylpropoxy)phenyl]-4H-1,2,4-triazole
• IUPAC传统名: 4-[2-(3-phenylpropoxy)phenyl]-1,2,4-triazole
• 别名: 4-[2-(3-phenylpropoxy)phenyl]-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): 3.0758603
• LogD (pH = 7.4): 3.0759888
• Log P: 3.0759904
• 摩尔折射率: 94.6544 cm^3
• 极化性: 32.277035 Å^3
• 极化表面积: 39.94 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.14
• LOG S: -3.92
• 极化表面积: 39.94 Å^2
• 可自由旋转的化学键: 6