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

• ChemBase编号: 344721
• 分子式: C15H23N5O3S
• 平均质量: 353.43982
• 单一同位素质量: 353.15216062
• SMILES: c1(c2n(nc(c2)C)CCOCC)n(nc(n1)C)C1CS(=O)(=O)CC1
• Canonical SMILES: CCOCCn1nc(cc1c1nc(nn1C1CCS(=O)(=O)C1)C)C
• InChI: InChI=1S/C15H23N5O3S/c1-4-23-7-6-19-14(9-11(2)17-19)15-16-12(3)18-20(15)13-5-8-24(21,22)10-13/h9,13H,4-8,10H2,1-3H3
• InChIKey: IRKXNKQEYRVCPR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• 极化表面积: 91.9 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 6
• 质子供体: 0
• Log P: -0.53
• LOG S: -2.63

JChem

• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -0.26790622
• LogD (pH = 7.4): -0.26768392
• Log P: -0.26768106
• 摩尔折射率: 123.577 cm^3
• 极化性: 35.709038 Å^3
• 极化表面积: 91.9 Å^2