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

• ChemBase编号: 616896
• 分子式: C19H15F2N5O
• 平均质量: 367.3521064
• 单一同位素质量: 367.12446657
• SMILES: c1(c2c(c(ccc2OC)F)F)n(Cc2c(n3ncnc3)cccc2)ccn1
• Canonical SMILES: COc1ccc(c(c1c1nccn1Cc1ccccc1n1cncn1)F)F
• InChI: InChI=1S/C19H15F2N5O/c1-27-16-7-6-14(20)18(21)17(16)19-23-8-9-25(19)10-13-4-2-3-5-15(13)26-12-22-11-24-26/h2-9,11-12H,10H2,1H3
• InChIKey: INYAXKUHPJVMHA-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]methyl}phenyl)-1H-1,2,4-triazole
• IUPAC传统名: 1-(2-{[2-(2,3-difluoro-6-methoxyphenyl)imidazol-1-yl]methyl}phenyl)-1,2,4-triazole
• 别名: 1-(2-{[2-(2,3-difluoro-6-methoxyphenyl)-1H-imidazol-1-yl]methyl}phenyl)-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): 3.135363
• LogD (pH = 7.4): 3.3509233
• Log P: 3.3547268
• 摩尔折射率: 108.0555 cm^3
• 极化性: 36.818996 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: 2.03
• LOG S: -3.61
• 极化表面积: 57.76 Å^2
• 可自由旋转的化学键: 5