4-(2,5-dimethoxyphenyl)-3-[(trimethyl-1H-pyrazol-1-yl)methyl]-4H-1,2,4-triazole

• ChemBase编号: 773082
• 分子式: C17H21N5O2
• 平均质量: 327.38094
• 单一同位素质量: 327.16952494
• SMILES: n1(nc(c(c1C)C)C)Cc1n(c2cc(ccc2OC)OC)cnn1
• Canonical SMILES: COc1ccc(c(c1)n1cnnc1Cn1nc(c(c1C)C)C)OC
• InChI: InChI=1S/C17H21N5O2/c1-11-12(2)20-22(13(11)3)9-17-19-18-10-21(17)15-8-14(23-4)6-7-16(15)24-5/h6-8,10H,9H2,1-5H3
• InChIKey: JBAXKLRXNOWMLA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(2,5-dimethoxyphenyl)-3-[(trimethyl-1H-pyrazol-1-yl)methyl]-4H-1,2,4-triazole
• IUPAC传统名: 4-(2,5-dimethoxyphenyl)-3-[(trimethylpyrazol-1-yl)methyl]-1,2,4-triazole
• 别名: 4-(2,5-dimethoxyphenyl)-3-[(3,4,5-trimethyl-1H-pyrazol-1-yl)methyl]-4H-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): 1.527981
• LogD (pH = 7.4): 1.5304372
• Log P: 1.5304686
• 摩尔折射率: 114.7744 cm^3
• 极化性: 35.02855 Å^3
• 极化表面积: 66.99 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.93
• LOG S: -4.09
• 极化表面积: 66.99 Å^2
• 可自由旋转的化学键: 5