4-{3-[2-(3,5-difluoro-4-methoxyphenyl)-1H-imidazol-1-yl]phenyl}-4H-1,2,4-triazole

• ChemBase编号: 578017
• 分子式: C18H13F2N5O
• 平均质量: 353.3255264
• 单一同位素质量: 353.1088165
• SMILES: c1(n(c2cc(n3cnnc3)ccc2)ccn1)c1cc(c(c(c1)F)OC)F
• Canonical SMILES: COc1c(F)cc(cc1F)c1nccn1c1cccc(c1)n1cnnc1
• InChI: InChI=1S/C18H13F2N5O/c1-26-17-15(19)7-12(8-16(17)20)18-21-5-6-25(18)14-4-2-3-13(9-14)24-10-22-23-11-24/h2-11H,1H3
• InChIKey: ZWGMSPNKAZHIHD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{3-[2-(3,5-difluoro-4-methoxyphenyl)-1H-imidazol-1-yl]phenyl}-4H-1,2,4-triazole
• IUPAC传统名: 4-{3-[2-(3,5-difluoro-4-methoxyphenyl)imidazol-1-yl]phenyl}-1,2,4-triazole
• 别名: 4-{3-[2-(3,5-difluoro-4-methoxyphenyl)-1H-imidazol-1-yl]phenyl}-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): 2.3020496
• LogD (pH = 7.4): 2.6825767
• Log P: 2.691626
• 摩尔折射率: 124.1686 cm^3
• 极化性: 35.722195 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: 4.14
• LOG S: -5.31
• 极化表面积: 57.76 Å^2
• 可自由旋转的化学键: 4