5-{1-[2-(2-fluoro-4-methoxyphenyl)-1H-imidazol-1-yl]-2-methylpropyl}-1-methyl-1H-1,2,4-triazole

• ChemBase编号: 708617
• 分子式: C17H20FN5O
• 平均质量: 329.3720032
• 单一同位素质量: 329.16518851
• SMILES: n1(c(c2c(cc(cc2)OC)F)ncc1)C(c1ncnn1C)C(C)C
• Canonical SMILES: COc1ccc(c(c1)F)c1nccn1C(c1ncnn1C)C(C)C
• InChI: InChI=1S/C17H20FN5O/c1-11(2)15(17-20-10-21-22(17)3)23-8-7-19-16(23)13-6-5-12(24-4)9-14(13)18/h5-11,15H,1-4H3
• InChIKey: VKNTVEAQOURTPF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{1-[2-(2-fluoro-4-methoxyphenyl)-1H-imidazol-1-yl]-2-methylpropyl}-1-methyl-1H-1,2,4-triazole
• IUPAC传统名: 5-{1-[2-(2-fluoro-4-methoxyphenyl)imidazol-1-yl]-2-methylpropyl}-1-methyl-1,2,4-triazole
• 别名: 5-{1-[2-(2-fluoro-4-methoxyphenyl)-1H-imidazol-1-yl]-2-methylpropyl}-1-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): 2.716305
• LogD (pH = 7.4): 3.0753088
• Log P: 3.0834923
• 摩尔折射率: 111.1973 cm^3
• 极化性: 34.16437 Å^3
• 极化表面积: 57.76 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: 4
• 质子供体: 0
• Log P: 1.89
• LOG S: -3.22
• 极化表面积: 57.76 Å^2
• 可自由旋转的化学键: 5