7-methyl-2,4,5,7-tetraazatricyclo[6.4.0.02,6]dodeca-1(12),3,5,8,10-pentaene-3-thiol

• ChemBase编号: 122837
• 分子式: C9H8N4S
• 平均质量: 204.25162
• 单一同位素质量: 204.04696728
• SMILES: c12n(c(nn2)S)c2c(n1C)cccc2
• Canonical SMILES: Cn1c2nnc(n2c2c1cccc2)S
• InChI: InChI=1S/C9H8N4S/c1-12-6-4-2-3-5-7(6)13-8(12)10-11-9(13)14/h2-5H,1H3,(H,11,14)
• InChIKey: KKRXWMLLDAIWCO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-methyl-2,4,5,7-tetraazatricyclo[6.4.0.0^2,^6]dodeca-1(12),3,5,8,10-pentaene-3-thiol
• IUPAC传统名: 7-methyl-2,4,5,7-tetraazatricyclo[6.4.0.0^2,^6]dodeca-1(12),3,5,8,10-pentaene-3-thiol
• 别名: 9-methyl-9H-benzo[4,5]imidazo[2,1-c][1,2,4]triazole-3-thiol

登记号

• PubChem SID: 162217190
• PubChem CID: 703960

理论计算性质

• Acid pKa: 7.820632
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.3074439
• LogD (pH = 7.4): 1.1743392
• Log P: 1.3095
• 摩尔折射率: 70.06 cm^3
• 极化性: 22.44335 Å^3
• 极化表面积: 35.12 Å^2
• 可自由旋转的化学键: 0
• 里宾斯基五规则: true