4-(2-{7-thia-2,4,5-triazatricyclo[6.4.0.02,6]dodeca-1(12),3,5,8,10-pentaen-3-ylsulfanyl}acetamido)benzoic acid

• ChemBase编号: 231699
• 分子式: C17H12N4O3S2
• 平均质量: 384.43218
• 单一同位素质量: 384.03508226
• SMILES: n12c(nnc1SCC(=O)Nc1ccc(C(=O)O)cc1)sc1c2cccc1
• Canonical SMILES: O=C(Nc1ccc(cc1)C(=O)O)CSc1nnc2n1c1ccccc1s2
• InChI: InChI=1S/C17H12N4O3S2/c22-14(18-11-7-5-10(6-8-11)15(23)24)9-25-16-19-20-17-21(16)12-3-1-2-4-13(12)26-17/h1-8H,9H2,(H,18,22)(H,23,24)
• InChIKey: PFPVJRMLOISWDT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(2-{7-thia-2,4,5-triazatricyclo[6.4.0.0^2,^6]dodeca-1(12),3,5,8,10-pentaen-3-ylsulfanyl}acetamido)benzoic acid
• IUPAC传统名: 4-(2-{7-thia-2,4,5-triazatricyclo[6.4.0.0^2,^6]dodeca-1(12),3,5,8,10-pentaen-3-ylsulfanyl}acetamido)benzoic acid
• 别名: 4-[2-(Benzo[4,5]thiazolo[2,3-c][1,2,4]triazol-3-ylsulfanyl)-acetylamino]-benzoic acid

登记号

• MDL号: MFCD01912174
• PubChem SID: 164287609
• PubChem CID: 2434903

理论计算性质

• Acid pKa: 4.158858
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.1748695
• LogD (pH = 7.4): -0.5734398
• Log P: 2.5334
• 摩尔折射率: 113.8383 cm^3
• 极化性: 38.5186 Å^3
• 极化表面积: 96.59 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

分子性质

理化性质

• 疏水性(logP): 2.759

产品相关信息

• 纯度: 95%