2-({7-methyl-2,4,5,7-tetraazatricyclo[6.4.0.0^{2,6}]dodeca-1(12),3,5,8,10-pentaen-3-yl}sulfanyl)acetic acid

• ChemBase编号: 28135
• 分子式: C11H10N4O2S
• 平均质量: 262.2877
• 单一同位素质量: 262.05244658
• SMILES: c12n(c(nn2)SCC(=O)O)c2c(n1C)cccc2
• Canonical SMILES: OC(=O)CSc1nnc2n1c1ccccc1n2C
• InChI: InChI=1S/C11H10N4O2S/c1-14-7-4-2-3-5-8(7)15-10(14)12-13-11(15)18-6-9(16)17/h2-5H,6H2,1H3,(H,16,17)
• InChIKey: HPDRIBLMKYOXSW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-({7-methyl-2,4,5,7-tetraazatricyclo[6.4.0.0^{2,6}]dodeca-1(12),3,5,8,10-pentaen-3-yl}sulfanyl)acetic acid
• IUPAC传统名: ({7-methyl-2,4,5,7-tetraazatricyclo[6.4.0.0^{2,6}]dodeca-1(12),3,5,8,10-pentaen-3-yl}sulfanyl)acetic acid
• 别名: [(9-Methyl-9H-[1,2,4]triazolo[4,3-a]benzimidazol-3-yl)thio]acetic acid

登记号

• MDL号: MFCD03767538
• PubChem SID: 160991442
• PubChem CID: 712642

理论计算性质

• Acid pKa: 3.8617246
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.54803544
• LogD (pH = 7.4): -2.2060368
• Log P: 1.0978
• 摩尔折射率: 81.0413 cm^3
• 极化性: 26.658678 Å^3
• 极化表面积: 72.42 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

分子性质

安全信息

• 保存注意事项: IRRITANT
• TSCA收录: false