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

• ChemBase编号: 761753
• 分子式: C15H18N6O3S
• 平均质量: 362.40682
• 单一同位素质量: 362.11610947
• SMILES: c1(n(nc(n1)C)C1CS(=O)(=O)CC1)c1cc(c2c(n(nc2)C)C)on1
• Canonical SMILES: Cc1nn(c(n1)c1noc(c1)c1cnn(c1C)C)C1CCS(=O)(=O)C1
• InChI: InChI=1S/C15H18N6O3S/c1-9-12(7-16-20(9)3)14-6-13(19-24-14)15-17-10(2)18-21(15)11-4-5-25(22,23)8-11/h6-7,11H,4-5,8H2,1-3H3
• InChIKey: PUWDTGIPLCEQMC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{5-[5-(1,5-dimethyl-1H-pyrazol-4-yl)-1,2-oxazol-3-yl]-3-methyl-1H-1,2,4-triazol-1-yl}-1λ^6-thiolane-1,1-dione
• IUPAC传统名: 3-{5-[5-(1,5-dimethylpyrazol-4-yl)-1,2-oxazol-3-yl]-3-methyl-1,2,4-triazol-1-yl}-1λ^6-thiolane-1,1-dione
• 别名: 5-[5-(1,5-dimethyl-1H-pyrazol-4-yl)isoxazol-3-yl]-1-(1,1-dioxidotetrahydro-3-thienyl)-3-methyl-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): -0.035419278
• LogD (pH = 7.4): -0.03532876
• Log P: -0.035327606
• 摩尔折射率: 124.5493 cm^3
• 极化性: 36.446785 Å^3
• 极化表面积: 108.7 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: -0.9
• LOG S: -2.38
• 极化表面积: 108.7 Å^2
• 可自由旋转的化学键: 3