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

• ChemBase编号: 629876
• 分子式: C17H22N6O
• 平均质量: 326.39618
• 单一同位素质量: 326.18550935
• SMILES: n1n(c(nc1C(C)C)CCc1n(cnn1)C)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)n1nc(nc1CCc1nncn1C)C(C)C
• InChI: InChI=1S/C17H22N6O/c1-12(2)17-19-15(9-10-16-20-18-11-22(16)3)23(21-17)13-5-7-14(24-4)8-6-13/h5-8,11-12H,9-10H2,1-4H3
• InChIKey: BLWGYWHERINQIW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-methoxyphenyl)-5-[2-(4-methyl-4H-1,2,4-triazol-3-yl)ethyl]-3-(propan-2-yl)-1H-1,2,4-triazole
• IUPAC传统名: 3-isopropyl-1-(4-methoxyphenyl)-5-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]-1,2,4-triazole
• 别名: 3-isopropyl-1-(4-methoxyphenyl)-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): 2.164612
• LogD (pH = 7.4): 2.16567
• Log P: 2.1656833
• 摩尔折射率: 95.1395 cm^3
• 极化性: 35.298904 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: 1.57
• LOG S: -2.92
• 极化表面积: 70.65 Å^2
• 可自由旋转的化学键: 6