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

• ChemBase编号: 233898
• 分子式: C13H25N5OS
• 平均质量: 299.4355
• 单一同位素质量: 299.17798145
• SMILES: n1(c(nnc1S)C(N(C)C)CC)CCN1CCOCC1
• Canonical SMILES: CCC(c1nnc(n1CCN1CCOCC1)S)N(C)C
• InChI: InChI=1S/C13H25N5OS/c1-4-11(16(2)3)12-14-15-13(20)18(12)6-5-17-7-9-19-10-8-17/h11H,4-10H2,1-3H3,(H,15,20)
• InChIKey: WGWFKINWKADQOB-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• MDL号: MFCD06660496
• PubChem SID: 164289808
• PubChem CID: 3815311

理论计算性质

• Acid pKa: 8.097658
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.4951162
• LogD (pH = 7.4): 0.5387131
• Log P: 0.49454018
• 摩尔折射率: 85.59 cm^3
• 极化性: 32.528355 Å^3
• 极化表面积: 46.42 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

分子性质

理化性质

• 疏水性(logP): 0.383

产品相关信息

• 纯度: 95%