1-(1-{bicyclo[2.2.1]heptan-2-yl}ethyl)-4,5-dimethyl-1H-imidazole-2-thiol

• ChemBase编号: 253418
• 分子式: C14H22N2S
• 平均质量: 250.40288
• 单一同位素质量: 250.15036971
• SMILES: n1(c(nc(c1C)C)S)C(C1C2CC(C1)CC2)C
• Canonical SMILES: Cc1nc(n(c1C)C(C1CC2CC1CC2)C)S
• InChI: InChI=1S/C14H22N2S/c1-8-9(2)16(14(17)15-8)10(3)13-7-11-4-5-12(13)6-11/h10-13H,4-7H2,1-3H3,(H,15,17)
• InChIKey: YCZNZRUNJQNQBS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(1-{bicyclo[2.2.1]heptan-2-yl}ethyl)-4,5-dimethyl-1H-imidazole-2-thiol
• IUPAC传统名: 1-(1-{bicyclo[2.2.1]heptan-2-yl}ethyl)-4,5-dimethylimidazole-2-thiol
• 别名: 1-(1-bicyclo[2.2.1]hept-2-ylethyl)-4,5-dimethyl-1H-imidazole-2-thiol

登记号

• MDL号: MFCD13806374
• PubChem SID: 164309328
• PubChem CID: 16227806

理论计算性质

• Acid pKa: 8.449001
• 质子受体: 1
• 质子供体: 1
• LogD (pH = 5.5): 2.9993753
• LogD (pH = 7.4): 3.3396564
• Log P: 3.3834424
• 摩尔折射率: 73.9916 cm^3
• 极化性: 28.770111 Å^3
• 极化表面积: 17.82 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

分子性质

理化性质

• 疏水性(logP): 2.862

产品相关信息

• 纯度: 95%