5-{[5-(2,3-difluoro-6-methoxyphenyl)-4-phenyl-1H-imidazol-1-yl]methyl}-1H-1,2,4-triazole

• ChemBase编号: 789941
• 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(cnc1c1ccccc1)Cc1ncn[nH]1
• Canonical SMILES: COc1ccc(c(c1c1n(cnc1c1ccccc1)Cc1[nH]ncn1)F)F
• InChI: InChI=1S/C19H15F2N5O/c1-27-14-8-7-13(20)17(21)16(14)19-18(12-5-3-2-4-6-12)23-11-26(19)9-15-22-10-24-25-15/h2-8,10-11H,9H2,1H3,(H,22,24,25)
• InChIKey: WWCBSBYLLWHWTM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{[5-(2,3-difluoro-6-methoxyphenyl)-4-phenyl-1H-imidazol-1-yl]methyl}-1H-1,2,4-triazole
• IUPAC传统名: 3-{[5-(2,3-difluoro-6-methoxyphenyl)-4-phenylimidazol-1-yl]methyl}-2H-1,2,4-triazole
• 别名: 5-{[5-(2,3-difluoro-6-methoxyphenyl)-4-phenyl-1H-imidazol-1-yl]methyl}-1H-1,2,4-triazole

理论计算性质

JChem

• Acid pKa: 8.68776
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.1492093
• LogD (pH = 7.4): 3.1994987
• Log P: 3.2217906
• 摩尔折射率: 97.3845 cm^3
• 极化性: 38.143345 Å^3
• 极化表面积: 68.62 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: 1
• Log P: 2.71
• LOG S: -4.19
• 极化表面积: 68.62 Å^2
• 可自由旋转的化学键: 5