1-{2-[4-(4-methoxy-2,3-dimethylphenyl)-1H-1,2,3-triazol-1-yl]ethyl}-3,5-dimethyl-1H-1,2,4-triazole

• ChemBase编号: 358283
• 分子式: C17H22N6O
• 平均质量: 326.39618
• 单一同位素质量: 326.18550935
• SMILES: c1(nnn(c1)CCn1nc(nc1C)C)c1c(c(c(cc1)OC)C)C
• Canonical SMILES: COc1ccc(c(c1C)C)c1nnn(c1)CCn1nc(nc1C)C
• InChI: InChI=1S/C17H22N6O/c1-11-12(2)17(24-5)7-6-15(11)16-10-22(21-19-16)8-9-23-14(4)18-13(3)20-23/h6-7,10H,8-9H2,1-5H3
• InChIKey: XEZVLVCFMFTVMQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{2-[4-(4-methoxy-2,3-dimethylphenyl)-1H-1,2,3-triazol-1-yl]ethyl}-3,5-dimethyl-1H-1,2,4-triazole
• IUPAC传统名: 1-{2-[4-(4-methoxy-2,3-dimethylphenyl)-1,2,3-triazol-1-yl]ethyl}-3,5-dimethyl-1,2,4-triazole
• 别名: 1-[2-(3,5-dimethyl-1H-1,2,4-triazol-1-yl)ethyl]-4-(4-methoxy-2,3-dimethylphenyl)-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): 2.8739343
• LogD (pH = 7.4): 2.8748403
• Log P: 2.874852
• 摩尔折射率: 115.8598 cm^3
• 极化性: 35.821766 Å^3
• 极化表面积: 70.65 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: 5
• 质子供体: 0
• Log P: 1.84
• LOG S: -3.15
• 极化表面积: 70.65 Å^2
• 可自由旋转的化学键: 5