3-{[(1-cyclohexyl-1H-1,2,4-triazol-5-yl)methyl](methyl)amino}-1λ6-thiolane-1,1-dione

• ChemBase编号: 487906
• 分子式: C14H24N4O2S
• 平均质量: 312.43096
• 单一同位素质量: 312.16199703
• SMILES: S1(=O)(=O)CC(N(Cc2n(ncn2)C2CCCCC2)C)CC1
• Canonical SMILES: CN(C1CCS(=O)(=O)C1)Cc1ncnn1C1CCCCC1
• InChI: InChI=1S/C14H24N4O2S/c1-17(13-7-8-21(19,20)10-13)9-14-15-11-16-18(14)12-5-3-2-4-6-12/h11-13H,2-10H2,1H3
• InChIKey: HQTJRHZPCBKKQL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[(1-cyclohexyl-1H-1,2,4-triazol-5-yl)methyl](methyl)amino}-1λ^6-thiolane-1,1-dione
• IUPAC传统名: 3-{[(2-cyclohexyl-1,2,4-triazol-3-yl)methyl](methyl)amino}-1λ^6-thiolane-1,1-dione
• 别名: N-[(1-cyclohexyl-1H-1,2,4-triazol-5-yl)methyl]-N-methyltetrahydrothiophen-3-amine 1,1-dioxide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.26260552
• LogD (pH = 7.4): 0.30789453
• Log P: 0.3085036
• 摩尔折射率: 93.5704 cm^3
• 极化性: 32.54594 Å^3
• 极化表面积: 68.09 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 0.54
• LOG S: -0.93
• 极化表面积: 68.09 Å^2
• 可自由旋转的化学键: 4