4-(oxolan-2-ylmethyl)-5-(pyrrolidin-1-yl)-4H-1,2,4-triazole-3-thiol

• ChemBase编号: 252848
• 分子式: C11H18N4OS
• 平均质量: 254.35182
• 单一同位素质量: 254.12013222
• SMILES: n1(c(nnc1S)N1CCCC1)CC1OCCC1
• Canonical SMILES: Sc1nnc(n1CC1CCCO1)N1CCCC1
• InChI: InChI=1S/C11H18N4OS/c17-11-13-12-10(14-5-1-2-6-14)15(11)8-9-4-3-7-16-9/h9H,1-8H2,(H,13,17)
• InChIKey: JPYFESUJLJJSOQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(oxolan-2-ylmethyl)-5-(pyrrolidin-1-yl)-4H-1,2,4-triazole-3-thiol
• IUPAC传统名: 4-(oxolan-2-ylmethyl)-5-(pyrrolidin-1-yl)-1,2,4-triazole-3-thiol
• 别名: 5-pyrrolidin-1-yl-4-(tetrahydrofuran-2-ylmethyl)-4H-1,2,4-triazole-3-thiol

登记号

• MDL号: MFCD08691181
• PubChem SID: 164308758
• PubChem CID: 16227461

理论计算性质

• Acid pKa: 8.020531
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.5105374
• LogD (pH = 7.4): 1.4227386
• Log P: 1.5121378
• 摩尔折射率: 71.3064 cm^3
• 极化性: 26.224192 Å^3
• 极化表面积: 43.18 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

分子性质

理化性质

• 疏水性(logP): -0.966

产品相关信息

• 纯度: 95%