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

• ChemBase编号: 231816
• 分子式: C11H12N4S
• 平均质量: 232.30478
• 单一同位素质量: 232.0782674
• SMILES: c12n(c3c(n1C(C)C)cccc3)c(nn2)S
• Canonical SMILES: CC(n1c2nnc(n2c2c1cccc2)S)C
• InChI: InChI=1S/C11H12N4S/c1-7(2)14-8-5-3-4-6-9(8)15-10(14)12-13-11(15)16/h3-7H,1-2H3,(H,13,16)
• InChIKey: SMKYQYCPJWLQHY-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• MDL号: MFCD03982048
• PubChem SID: 164287726
• PubChem CID: 2366700

理论计算性质

• Acid pKa: 7.9381003
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.0635233
• LogD (pH = 7.4): 1.9581393
• Log P: 2.0651
• 摩尔折射率: 79.2274 cm^3
• 极化性: 26.131607 Å^3
• 极化表面积: 35.12 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

分子性质

理化性质

• 疏水性(logP): 2.643

产品相关信息

• 纯度: 95%