3-{3-ethyl-5-[2-(1H-1,2,4-triazol-1-yl)phenyl]-1H-1,2,4-triazol-1-yl}-1λ6-thiolane-1,1-dione

• ChemBase编号: 368096
• 分子式: C16H18N6O2S
• 平均质量: 358.41812
• 单一同位素质量: 358.12119485
• SMILES: c1(n(nc(n1)CC)C1CS(=O)(=O)CC1)c1c(n2ncnc2)cccc1
• Canonical SMILES: CCc1nn(c(n1)c1ccccc1n1cncn1)C1CCS(=O)(=O)C1
• InChI: InChI=1S/C16H18N6O2S/c1-2-15-19-16(22(20-15)12-7-8-25(23,24)9-12)13-5-3-4-6-14(13)21-11-17-10-18-21/h3-6,10-12H,2,7-9H2,1H3
• InChIKey: CKWCZKGPRWPXGP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{3-ethyl-5-[2-(1H-1,2,4-triazol-1-yl)phenyl]-1H-1,2,4-triazol-1-yl}-1λ^6-thiolane-1,1-dione
• IUPAC传统名: 3-{3-ethyl-5-[2-(1,2,4-triazol-1-yl)phenyl]-1,2,4-triazol-1-yl}-1λ^6-thiolane-1,1-dione
• 别名: 1-(1,1-dioxidotetrahydro-3-thienyl)-3-ethyl-5-[2-(1H-1,2,4-triazol-1-yl)phenyl]-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): 0.96976995
• LogD (pH = 7.4): 0.9699056
• Log P: 0.96990734
• 摩尔折射率: 116.5752 cm^3
• 极化性: 37.150833 Å^3
• 极化表面积: 95.56 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: 6
• 质子供体: 0
• Log P: 0.36
• LOG S: -2.12
• 极化表面积: 95.56 Å^2
• 可自由旋转的化学键: 4