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

• ChemBase编号: 517859
• 分子式: C14H22N6O2S
• 平均质量: 338.42848
• 单一同位素质量: 338.15249497
• SMILES: c1(nc(n(n1)CCCC)CC1CS(=O)(=O)CC1)Cn1ncnc1
• Canonical SMILES: CCCCn1nc(nc1CC1CCS(=O)(=O)C1)Cn1cncn1
• InChI: InChI=1S/C14H22N6O2S/c1-2-3-5-20-14(7-12-4-6-23(21,22)9-12)17-13(18-20)8-19-11-15-10-16-19/h10-12H,2-9H2,1H3
• InChIKey: NFQNZISYEXSQBZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[1-butyl-3-(1H-1,2,4-triazol-1-ylmethyl)-1H-1,2,4-triazol-5-yl]methyl}-1λ^6-thiolane-1,1-dione
• IUPAC传统名: 3-{[2-butyl-5-(1,2,4-triazol-1-ylmethyl)-1,2,4-triazol-3-yl]methyl}-1λ^6-thiolane-1,1-dione
• 别名: 1-butyl-5-[(1,1-dioxidotetrahydro-3-thienyl)methyl]-3-(1H-1,2,4-triazol-1-ylmethyl)-1H-1,2,4-triazole

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 0.08056061
• LogD (pH = 7.4): 0.0807916
• Log P: 0.08079455
• 摩尔折射率: 110.6529 cm^3
• 极化性: 33.56283 Å^3
• 极化表面积: 95.56 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: -0.67
• LOG S: -2.41
• 极化表面积: 95.56 Å^2
• 可自由旋转的化学键: 7