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

• ChemBase编号: 385961
• 分子式: C18H23N5O
• 平均质量: 325.40812
• 单一同位素质量: 325.19026038
• SMILES: c1(n(nc(n1)CC(C)C)c1c(OC)cccc1)C(n1cncc1)C
• Canonical SMILES: COc1ccccc1n1nc(nc1C(n1cncc1)C)CC(C)C
• InChI: InChI=1S/C18H23N5O/c1-13(2)11-17-20-18(14(3)22-10-9-19-12-22)23(21-17)15-7-5-6-8-16(15)24-4/h5-10,12-14H,11H2,1-4H3
• InChIKey: JZYGMHKVDMSMBV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[1-(1H-imidazol-1-yl)ethyl]-1-(2-methoxyphenyl)-3-(2-methylpropyl)-1H-1,2,4-triazole
• IUPAC传统名: 5-[1-(imidazol-1-yl)ethyl]-1-(2-methoxyphenyl)-3-(2-methylpropyl)-1,2,4-triazole
• 别名: 5-[1-(1H-imidazol-1-yl)ethyl]-3-isobutyl-1-(2-methoxyphenyl)-1H-1,2,4-triazole

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.8496273
• LogD (pH = 7.4): 3.4206889
• Log P: 3.484308
• 摩尔折射率: 94.7429 cm^3
• 极化性: 36.33906 Å^3
• 极化表面积: 57.76 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: 4
• 质子供体: 0
• Log P: 3.41
• LOG S: -4.48
• 极化表面积: 57.76 Å^2
• 可自由旋转的化学键: 6