4-[4-(4-fluorophenyl)-2-{4-[(R)-methanesulfinyl]phenyl}-1H-imidazol-5-yl]pyridine

• ChemBase编号: 6131
• 分子式: C21H16FN3OS
• 平均质量: 377.4346432
• 单一同位素质量: 377.09981137
• SMILES: O=[S@](C)c1ccc(cc1)c1[nH]c(c2ccncc2)c(n1)c1ccc(cc1)F
• Canonical SMILES: Fc1ccc(cc1)c1nc([nH]c1c1ccncc1)c1ccc(cc1)[S@](=O)C
• InChI: InChI=1S/C21H16FN3OS/c1-27(26)18-8-4-16(5-9-18)21-24-19(14-2-6-17(22)7-3-14)20(25-21)15-10-12-23-13-11-15/h2-13H,1H3,(H,24,25)/t27-/m1/s1
• InChIKey: CDMGBJANTYXAIV-HHHXNRCGSA-N

名称和登记号

名称

• IUPAC标准名: 4-[4-(4-fluorophenyl)-2-{4-[(R)-methanesulfinyl]phenyl}-1H-imidazol-5-yl]pyridine
• IUPAC传统名: 4-[5-(4-fluorophenyl)-2-{4-[(R)-methanesulfinyl]phenyl}-3H-imidazol-4-yl]pyridine
• 别名: 4-[5-(4-FLUORO-PHENYL)-2-(4-METHANESULFINYL-PHENYL)-3H-IMIDAZOL-4-YL]-PYRIDINE

登记号

• PubChem SID: 160969556; 99444992
• PubChem CID: 40467016

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.982253
• LogD (pH = 7.4): 3.1359425
• Log P: 3.1382923
• 摩尔折射率: 116.3134 cm^3
• 极化性: 43.536182 Å^3
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 11.908552

ALOGPS 2.1

• Log P: 3.05
• LOG S: -3.99
• 溶解度: 3.84e-02 g/l

详细说明

DrugBank - DB08521

Drug information: experimental