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

• ChemBase编号: 326354
• 分子式: C17H22N6O
• 平均质量: 326.39618
• 单一同位素质量: 326.18550935
• SMILES: n1(nc(nc1CCCn1ncnc1)C(C)C)c1c(OC)cccc1
• Canonical SMILES: COc1ccccc1n1nc(nc1CCCn1cncn1)C(C)C
• InChI: InChI=1S/C17H22N6O/c1-13(2)17-20-16(9-6-10-22-12-18-11-19-22)23(21-17)14-7-4-5-8-15(14)24-3/h4-5,7-8,11-13H,6,9-10H2,1-3H3
• InChIKey: LXVKBRVMUBTHNJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-methoxyphenyl)-3-(propan-2-yl)-5-[3-(1H-1,2,4-triazol-1-yl)propyl]-1H-1,2,4-triazole
• IUPAC传统名: 3-isopropyl-1-(2-methoxyphenyl)-5-[3-(1,2,4-triazol-1-yl)propyl]-1,2,4-triazole
• 别名: 3-isopropyl-1-(2-methoxyphenyl)-5-[3-(1H-1,2,4-triazol-1-yl)propyl]-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): 2.769989
• LogD (pH = 7.4): 2.7704237
• Log P: 2.7704291
• 摩尔折射率: 105.3543 cm^3
• 极化性: 35.375027 Å^3
• 极化表面积: 70.65 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.81
• LOG S: -3.98
• 极化表面积: 70.65 Å^2
• 可自由旋转的化学键: 7