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

• ChemBase编号: 508500
• 分子式: C17H22N6O
• 平均质量: 326.39618
• 单一同位素质量: 326.18550935
• SMILES: c1(n(nc(n1)CC(C)C)c1ccc(cc1)OC)C(n1ncnc1)C
• Canonical SMILES: COc1ccc(cc1)n1nc(nc1C(n1cncn1)C)CC(C)C
• InChI: InChI=1S/C17H22N6O/c1-12(2)9-16-20-17(13(3)22-11-18-10-19-22)23(21-16)14-5-7-15(24-4)8-6-14/h5-8,10-13H,9H2,1-4H3
• InChIKey: MNXWHKXPNCGUCM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-methoxyphenyl)-3-(2-methylpropyl)-5-[1-(1H-1,2,4-triazol-1-yl)ethyl]-1H-1,2,4-triazole
• IUPAC传统名: 1-(4-methoxyphenyl)-3-(2-methylpropyl)-5-[1-(1,2,4-triazol-1-yl)ethyl]-1,2,4-triazole
• 别名: 3-isobutyl-1-(4-methoxyphenyl)-5-[1-(1H-1,2,4-triazol-1-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): 3.0211182
• LogD (pH = 7.4): 3.0213504
• Log P: 3.0213535
• 摩尔折射率: 104.9689 cm^3
• 极化性: 35.444344 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: 3.17
• LOG S: -4.28
• 极化表面积: 70.65 Å^2
• 可自由旋转的化学键: 6