4-amino-5-{1H,4H,5H,6H-cyclopenta[c]pyrazol-3-yl}-4H-1,2,4-triazole-3-thiol

• ChemBase编号: 239918
• 分子式: C8H10N6S
• 平均质量: 222.2702
• 单一同位素质量: 222.06876535
• SMILES: c1(c2n[nH]c3c2CCC3)n(c(nn1)S)N
• Canonical SMILES: Nn1c(S)nnc1c1n[nH]c2c1CCC2
• InChI: InChI=1S/C8H10N6S/c9-14-7(12-13-8(14)15)6-4-2-1-3-5(4)10-11-6/h1-3,9H2,(H,10,11)(H,13,15)
• InChIKey: PQBYXXJBVDRLGI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-amino-5-{1H,4H,5H,6H-cyclopenta[c]pyrazol-3-yl}-4H-1,2,4-triazole-3-thiol
• IUPAC传统名: 4-amino-5-{1H,4H,5H,6H-cyclopenta[c]pyrazol-3-yl}-1,2,4-triazole-3-thiol
• 别名: 4-amino-5-{1H,4H,5H,6H-cyclopenta[c]pyrazol-3-yl}-4H-1,2,4-triazole-3-thiol

登记号

• MDL号: MFCD07364368
• PubChem SID: 164295828
• PubChem CID: 16637163

理论计算性质

• Acid pKa: 7.71877
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 0.19020678
• LogD (pH = 7.4): 0.030250266
• Log P: 0.19276609
• 摩尔折射率: 73.9366 cm^3
• 极化性: 22.227478 Å^3
• 极化表面积: 85.41 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): 1.041

产品相关信息

• 纯度: 95%