3-(2-{1-[(4-methoxyphenyl)methyl]-1H-1,2,4-triazol-5-yl}ethyl)-4-methyl-4H-1,2,4-triazole

• ChemBase编号: 703239
• 分子式: C15H18N6O
• 平均质量: 298.34302
• 单一同位素质量: 298.15420923
• SMILES: n1(c(ncn1)CCc1n(cnn1)C)Cc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)Cn1ncnc1CCc1nncn1C
• InChI: InChI=1S/C15H18N6O/c1-20-11-17-19-15(20)8-7-14-16-10-18-21(14)9-12-3-5-13(22-2)6-4-12/h3-6,10-11H,7-9H2,1-2H3
• InChIKey: CXNYHUDEQRPNAA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.6921951
• LogD (pH = 7.4): 0.6937069
• Log P: 0.6937262
• 摩尔折射率: 96.468 cm^3
• 极化性: 30.961002 Å^3
• 极化表面积: 70.65 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: 0.56
• LOG S: -1.85
• 极化表面积: 70.65 Å^2
• 可自由旋转的化学键: 6