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

• ChemBase编号: 743615
• 分子式: C17H18N8
• 平均质量: 334.37842
• 单一同位素质量: 334.16544262
• SMILES: c1(nnn(c1)CCc1ncnn1C)c1c(Cn2nccc2)cccc1
• Canonical SMILES: Cn1ncnc1CCn1nnc(c1)c1ccccc1Cn1cccn1
• InChI: InChI=1S/C17H18N8/c1-23-17(18-13-20-23)7-10-25-12-16(21-22-25)15-6-3-2-5-14(15)11-24-9-4-8-19-24/h2-6,8-9,12-13H,7,10-11H2,1H3
• InChIKey: DFAGWFPOLSAMGF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.9809022
• LogD (pH = 7.4): 1.9816225
• Log P: 1.9816316
• 摩尔折射率: 128.3151 cm^3
• 极化性: 36.17709 Å^3
• 极化表面积: 79.24 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: 5
• 质子供体: 0
• Log P: 0.41
• LOG S: -1.99
• 极化表面积: 79.24 Å^2
• 可自由旋转的化学键: 6