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

• ChemBase编号: 828858
• 分子式: C15H15F2N5O
• 平均质量: 319.3093064
• 单一同位素质量: 319.12446657
• SMILES: c1(c2c(c(ccc2OC)F)F)n(ccn1)CCn1nnc(c1)C
• Canonical SMILES: COc1ccc(c(c1c1nccn1CCn1nnc(c1)C)F)F
• InChI: InChI=1S/C15H15F2N5O/c1-10-9-22(20-19-10)8-7-21-6-5-18-15(21)13-12(23-2)4-3-11(16)14(13)17/h3-6,9H,7-8H2,1-2H3
• InChIKey: PIMJVXFUWPJUDH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{2-[2-(2,3-difluoro-6-methoxyphenyl)-1H-imidazol-1-yl]ethyl}-4-methyl-1H-1,2,3-triazole
• IUPAC传统名: 1-{2-[2-(2,3-difluoro-6-methoxyphenyl)imidazol-1-yl]ethyl}-4-methyl-1,2,3-triazole
• 别名: 1-{2-[2-(2,3-difluoro-6-methoxyphenyl)-1H-imidazol-1-yl]ethyl}-4-methyl-1H-1,2,3-triazole

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.9824202
• LogD (pH = 7.4): 2.2070062
• Log P: 2.21103
• 摩尔折射率: 101.848 cm^3
• 极化性: 30.176891 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: 1.31
• LOG S: -2.65
• 极化表面积: 57.76 Å^2
• 可自由旋转的化学键: 5