1-(4-methoxyphenyl)-3-methyl-5-(4H-1,2,4-triazol-4-ylmethyl)-1H-1,2,4-triazole

• ChemBase编号: 837702
• 分子式: C13H14N6O
• 平均质量: 270.28986
• 单一同位素质量: 270.1229091
• SMILES: c1(n(nc(n1)C)c1ccc(cc1)OC)Cn1cnnc1
• Canonical SMILES: COc1ccc(cc1)n1nc(nc1Cn1cnnc1)C
• InChI: InChI=1S/C13H14N6O/c1-10-16-13(7-18-8-14-15-9-18)19(17-10)11-3-5-12(20-2)6-4-11/h3-6,8-9H,7H2,1-2H3
• InChIKey: GHTLBFYGNHSIJO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-methoxyphenyl)-3-methyl-5-(4H-1,2,4-triazol-4-ylmethyl)-1H-1,2,4-triazole
• IUPAC传统名: 1-(4-methoxyphenyl)-3-methyl-5-(1,2,4-triazol-4-ylmethyl)-1,2,4-triazole
• 别名: 1-(4-methoxyphenyl)-3-methyl-5-(4H-1,2,4-triazol-4-ylmethyl)-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): 0.47079712
• LogD (pH = 7.4): 0.47112468
• Log P: 0.47112888
• 摩尔折射率: 76.6887 cm^3
• 极化性: 28.099144 Å^3
• 极化表面积: 70.65 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 0.81
• LOG S: -1.86
• 极化表面积: 70.65 Å^2
• 可自由旋转的化学键: 4