2-{3-[(4,5,7-trifluoro-1,3-benzothiazol-2-yl)methyl]-1H-pyrrolo[2,3-b]pyridin-1-yl}acetic acid

• ChemBase编号: 6062
• 分子式: C17H10F3N3O2S
• 平均质量: 377.3404096
• 单一同位素质量: 377.04458224
• SMILES: Fc1c(F)c2c(c(c1)F)sc(n2)Cc1c2cccnc2n(c1)CC(=O)O
• Canonical SMILES: OC(=O)Cn1cc(c2c1nccc2)Cc1sc2c(n1)c(F)c(cc2F)F
• InChI: InChI=1S/C17H10F3N3O2S/c18-10-5-11(19)16-15(14(10)20)22-12(26-16)4-8-6-23(7-13(24)25)17-9(8)2-1-3-21-17/h1-3,5-6H,4,7H2,(H,24,25)
• InChIKey: IEVFQDJUDLCOQY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{3-[(4,5,7-trifluoro-1,3-benzothiazol-2-yl)methyl]-1H-pyrrolo[2,3-b]pyridin-1-yl}acetic acid
• IUPAC传统名: {3-[(4,5,7-trifluoro-1,3-benzothiazol-2-yl)methyl]pyrrolo[2,3-b]pyridin-1-yl}acetic acid
• 别名: 2-(3-((4,5,7-trifluorobenzo[d]thiazol-2-yl)methyl)-1H-pyrrolo[2,3-b]pyridin-1-yl)acetic acid

登记号

• PubChem SID: 160969487; 99444920
• PubChem CID: 10150441

理论计算性质

JChem

• Acid pKa: 3.6649892
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.9982188
• LogD (pH = 7.4): 0.33524942
• Log P: 2.909784
• 摩尔折射率: 86.804 cm^3
• 极化性: 33.989765 Å^3
• 极化表面积: 68.01 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: 3.47
• LOG S: -4.34
• 溶解度: 1.73e-02 g/l

详细说明

DrugBank - DB08449

Drug information: experimental