2,2,2-trifluoro-1-(5-{3-phenyl-5H,6H,7H,8H-imidazo[1,2-a]pyrazine-7-carbonyl}thiophen-2-yl)ethane-1,1-diol

• ChemBase编号: 6221
• 分子式: C19H16F3N3O3S
• 平均质量: 423.4088496
• 单一同位素质量: 423.08644705
• SMILES: c1ccccc1c1cnc2CN(CCn12)C(=O)c1sc(cc1)C(C(F)(F)F)(O)O
• Canonical SMILES: O=C(c1ccc(s1)C(C(F)(F)F)(O)O)N1CCn2c(C1)ncc2c1ccccc1
• InChI: InChI=1S/C19H16F3N3O3S/c20-19(21,22)18(27,28)15-7-6-14(29-15)17(26)24-8-9-25-13(10-23-16(25)11-24)12-4-2-1-3-5-12/h1-7,10,27-28H,8-9,11H2
• InChIKey: OFBFUNBBOQCNFX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,2,2-trifluoro-1-(5-{3-phenyl-5H,6H,7H,8H-imidazo[1,2-a]pyrazine-7-carbonyl}thiophen-2-yl)ethane-1,1-diol
• IUPAC传统名: 2,2,2-trifluoro-1-(5-{3-phenyl-5H,6H,8H-imidazo[1,2-a]pyrazine-7-carbonyl}thiophen-2-yl)ethane-1,1-diol
• 别名: 2,2,2-TRIFLUORO-1-{5-[(3-PHENYL-5,6-DIHYDROIMIDAZO[1,2-A]PYRAZIN-7(8H)-YL)CARBONYL]THIOPHEN-2-YL}ETHANE-1,1-DIOL

登记号

• PubChem SID: 160969646; 99445084
• PubChem CID: 24836810

理论计算性质

JChem

• Acid pKa: 7.109674
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.3098998
• LogD (pH = 7.4): 2.1824274
• Log P: 2.4854984
• 摩尔折射率: 99.8431 cm^3
• 极化性: 38.225872 Å^3
• 极化表面积: 78.59 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

ALOGPS 2.1

• Log P: 2.62
• LOG S: -3.56
• 溶解度: 1.16e-01 g/l

详细说明

DrugBank - DB08613

Drug information: experimental