5-(1-{[5-fluoro-2-(trifluoromethyl)phenyl]methyl}-1H-imidazol-2-yl)-2-(methoxymethyl)pyrimidine

• ChemBase编号: 491279
• 分子式: C17H14F4N4O
• 平均质量: 366.3128728
• 单一同位素质量: 366.11037397
• SMILES: n1(c(c2cnc(nc2)COC)ncc1)Cc1c(C(F)(F)F)ccc(c1)F
• Canonical SMILES: COCc1ncc(cn1)c1nccn1Cc1cc(F)ccc1C(F)(F)F
• InChI: InChI=1S/C17H14F4N4O/c1-26-10-15-23-7-12(8-24-15)16-22-4-5-25(16)9-11-6-13(18)2-3-14(11)17(19,20)21/h2-8H,9-10H2,1H3
• InChIKey: PBVANVZPUKTIDI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(1-{[5-fluoro-2-(trifluoromethyl)phenyl]methyl}-1H-imidazol-2-yl)-2-(methoxymethyl)pyrimidine
• IUPAC传统名: 5-(1-{[5-fluoro-2-(trifluoromethyl)phenyl]methyl}imidazol-2-yl)-2-(methoxymethyl)pyrimidine
• 别名: 5-{1-[5-fluoro-2-(trifluoromethyl)benzyl]-1H-imidazol-2-yl}-2-(methoxymethyl)pyrimidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.852665
• LogD (pH = 7.4): 3.1997857
• Log P: 3.2072916
• 摩尔折射率: 97.5559 cm^3
• 极化性: 32.198006 Å^3
• 极化表面积: 52.83 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.13
• LOG S: -3.69
• 极化表面积: 52.83 Å^2
• 可自由旋转的化学键: 6