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

• ChemBase编号: 529461
• 分子式: C20H17F2N5O
• 平均质量: 381.3786864
• 单一同位素质量: 381.14011663
• SMILES: c1(c2c(c(ccc2OC)F)F)n(c2ccc(Cc3nnc([nH]3)C)cc2)ccn1
• Canonical SMILES: COc1ccc(c(c1c1nccn1c1ccc(cc1)Cc1nnc([nH]1)C)F)F
• InChI: InChI=1S/C20H17F2N5O/c1-12-24-17(26-25-12)11-13-3-5-14(6-4-13)27-10-9-23-20(27)18-16(28-2)8-7-15(21)19(18)22/h3-10H,11H2,1-2H3,(H,24,25,26)
• InChIKey: JZTHQXVNKWKVTQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.252266
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.75785
• LogD (pH = 7.4): 2.8883805
• Log P: 2.8904607
• 摩尔折射率: 122.7783 cm^3
• 极化性: 38.58952 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: 3.15
• LOG S: -4.67
• 极化表面积: 68.62 Å^2
• 可自由旋转的化学键: 5