3-{2-[2-(4-methoxy-2,3,6-trimethylphenyl)-1H-imidazol-1-yl]ethyl}-4-methyl-4H-1,2,4-triazole

• ChemBase编号: 364188
• 分子式: C18H23N5O
• 平均质量: 325.40812
• 单一同位素质量: 325.19026038
• SMILES: c1(c2c(c(c(cc2C)OC)C)C)n(CCc2n(cnn2)C)ccn1
• Canonical SMILES: COc1cc(C)c(c(c1C)C)c1nccn1CCc1nncn1C
• InChI: InChI=1S/C18H23N5O/c1-12-10-15(24-5)13(2)14(3)17(12)18-19-7-9-23(18)8-6-16-21-20-11-22(16)4/h7,9-11H,6,8H2,1-5H3
• InChIKey: HYKPIGABYYKRHP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{2-[2-(4-methoxy-2,3,6-trimethylphenyl)-1H-imidazol-1-yl]ethyl}-4-methyl-4H-1,2,4-triazole
• IUPAC传统名: 3-{2-[2-(4-methoxy-2,3,6-trimethylphenyl)imidazol-1-yl]ethyl}-4-methyl-1,2,4-triazole
• 别名: 3-{2-[2-(4-methoxy-2,3,6-trimethylphenyl)-1H-imidazol-1-yl]ethyl}-4-methyl-4H-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): 2.026708
• LogD (pH = 7.4): 2.639727
• Log P: 2.6652217
• 摩尔折射率: 107.3046 cm^3
• 极化性: 36.02748 Å^3
• 极化表面积: 57.76 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: 4
• 质子供体: 0
• Log P: 2.53
• LOG S: -3.73
• 极化表面积: 57.76 Å^2
• 可自由旋转的化学键: 5