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

• ChemBase编号: 340473
• 分子式: C17H18N8
• 平均质量: 334.37842
• 单一同位素质量: 334.16544262
• SMILES: c1(c2nnn(c2)CCc2n(cnn2)CC)cn(nc1)c1ccccc1
• Canonical SMILES: CCn1cnnc1CCn1nnc(c1)c1cnn(c1)c1ccccc1
• InChI: InChI=1S/C17H18N8/c1-2-23-13-18-21-17(23)8-9-24-12-16(20-22-24)14-10-19-25(11-14)15-6-4-3-5-7-15/h3-7,10-13H,2,8-9H2,1H3
• InChIKey: LVYYLWWUAHZJID-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(4-ethyl-4H-1,2,4-triazol-3-yl)ethyl]-4-(1-phenyl-1H-pyrazol-4-yl)-1H-1,2,3-triazole
• IUPAC传统名: 1-[2-(4-ethyl-1,2,4-triazol-3-yl)ethyl]-4-(1-phenylpyrazol-4-yl)-1,2,3-triazole
• 别名: 1-[2-(4-ethyl-4H-1,2,4-triazol-3-yl)ethyl]-4-(1-phenyl-1H-pyrazol-4-yl)-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): 1.6745995
• LogD (pH = 7.4): 1.6753296
• Log P: 1.6753389
• 摩尔折射率: 107.8996 cm^3
• 极化性: 36.9559 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: 1.48
• LOG S: -2.9
• 极化表面积: 79.24 Å^2
• 可自由旋转的化学键: 6