5-(1,5-dimethyl-1H-pyrazol-4-yl)-1-(4-methoxyphenyl)-3-methyl-1H-1,2,4-triazole

• ChemBase编号: 402015
• 分子式: C15H17N5O
• 平均质量: 283.32838
• 单一同位素质量: 283.14331019
• SMILES: c1(c2c(n(nc2)C)C)n(nc(n1)C)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)n1nc(nc1c1cnn(c1C)C)C
• InChI: InChI=1S/C15H17N5O/c1-10-14(9-16-19(10)3)15-17-11(2)18-20(15)12-5-7-13(21-4)8-6-12/h5-9H,1-4H3
• InChIKey: YBLQXRFAJAHYQW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(1,5-dimethyl-1H-pyrazol-4-yl)-1-(4-methoxyphenyl)-3-methyl-1H-1,2,4-triazole
• IUPAC传统名: 5-(1,5-dimethylpyrazol-4-yl)-1-(4-methoxyphenyl)-3-methyl-1,2,4-triazole
• 别名: 5-(1,5-dimethyl-1H-pyrazol-4-yl)-1-(4-methoxyphenyl)-3-methyl-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): 2.191155
• LogD (pH = 7.4): 2.1912415
• Log P: 2.1912425
• 摩尔折射率: 103.8361 cm^3
• 极化性: 31.407427 Å^3
• 极化表面积: 57.76 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.77
• LOG S: -3.63
• 极化表面积: 57.76 Å^2
• 可自由旋转的化学键: 3