1-ethyl-3-phenyl-5-(1H-1,2,3-triazol-1-ylmethyl)-1H-1,2,4-triazole

• ChemBase编号: 746668
• 分子式: C13H14N6
• 平均质量: 254.29046
• 单一同位素质量: 254.12799448
• SMILES: n1c(n(nc1c1ccccc1)CC)Cn1nncc1
• Canonical SMILES: CCn1nc(nc1Cn1nncc1)c1ccccc1
• InChI: InChI=1S/C13H14N6/c1-2-19-12(10-18-9-8-14-17-18)15-13(16-19)11-6-4-3-5-7-11/h3-9H,2,10H2,1H3
• InChIKey: XHPLOQHQXSZMBL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.1098495
• LogD (pH = 7.4): 2.1098742
• Log P: 2.1098745
• 摩尔折射率: 105.4952 cm^3
• 极化性: 27.412725 Å^3
• 极化表面积: 61.42 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: 4
• 质子供体: 0
• Log P: 1.9
• LOG S: -2.68
• 极化表面积: 61.42 Å^2
• 可自由旋转的化学键: 4