2-{2-[5-(5-fluoro-2-methoxyphenyl)-4-phenyl-1H-imidazol-1-yl]ethyl}pyrazine

• ChemBase编号: 679789
• 分子式: C22H19FN4O
• 平均质量: 374.4108632
• 单一同位素质量: 374.15428947
• SMILES: c1(c2c(ccc(c2)F)OC)c(ncn1CCc1nccnc1)c1ccccc1
• Canonical SMILES: COc1ccc(cc1c1n(CCc2nccnc2)cnc1c1ccccc1)F
• InChI: InChI=1S/C22H19FN4O/c1-28-20-8-7-17(23)13-19(20)22-21(16-5-3-2-4-6-16)26-15-27(22)12-9-18-14-24-10-11-25-18/h2-8,10-11,13-15H,9,12H2,1H3
• InChIKey: GFPPKSYVTPGUEQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{2-[5-(5-fluoro-2-methoxyphenyl)-4-phenyl-1H-imidazol-1-yl]ethyl}pyrazine
• IUPAC传统名: 2-{2-[5-(5-fluoro-2-methoxyphenyl)-4-phenylimidazol-1-yl]ethyl}pyrazine
• 别名: 2-{2-[5-(5-fluoro-2-methoxyphenyl)-4-phenyl-1H-imidazol-1-yl]ethyl}pyrazine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.120398
• LogD (pH = 7.4): 3.2690372
• Log P: 3.2713976
• 摩尔折射率: 104.843 cm^3
• 极化性: 42.55343 Å^3
• 极化表面积: 52.83 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.9
• LOG S: -4.41
• 极化表面积: 52.83 Å^2
• 可自由旋转的化学键: 6