4-cyclohexyl-5-[1-(dimethylamino)propyl]-4H-1,2,4-triazole-3-thiol

• ChemBase编号: 234780
• 分子式: C13H24N4S
• 平均质量: 268.42146
• 单一同位素质量: 268.17216779
• SMILES: c1(n(c(nn1)S)C1CCCCC1)C(N(C)C)CC
• Canonical SMILES: CCC(c1nnc(n1C1CCCCC1)S)N(C)C
• InChI: InChI=1S/C13H24N4S/c1-4-11(16(2)3)12-14-15-13(18)17(12)10-8-6-5-7-9-10/h10-11H,4-9H2,1-3H3,(H,15,18)
• InChIKey: NEOITBPWVCUMEC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-cyclohexyl-5-[1-(dimethylamino)propyl]-4H-1,2,4-triazole-3-thiol
• IUPAC传统名: 4-cyclohexyl-5-[1-(dimethylamino)propyl]-1,2,4-triazole-3-thiol
• 别名: 4-cyclohexyl-5-[1-(dimethylamino)propyl]-4H-1,2,4-triazole-3-thiol

登记号

• MDL号: MFCD06356501
• PubChem SID: 164290690
• PubChem CID: 3749998

理论计算性质

• Acid pKa: 8.172887
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.2408507
• LogD (pH = 7.4): 2.574371
• Log P: 2.5343468
• 摩尔折射率: 79.5106 cm^3
• 极化性: 30.302023 Å^3
• 极化表面积: 33.95 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

分子性质

理化性质

• 疏水性(logP): 2.447

产品相关信息

• 纯度: 95%