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

• ChemBase编号: 616074
• 分子式: C14H20N6O2S2
• 平均质量: 368.4776
• 单一同位素质量: 368.10891591
• SMILES: n1(c(nc(n1)CC1CC1)CSc1n(cnn1)C)C1CS(=O)(=O)CC1
• Canonical SMILES: Cn1cnnc1SCc1nc(nn1C1CCS(=O)(=O)C1)CC1CC1
• InChI: InChI=1S/C14H20N6O2S2/c1-19-9-15-17-14(19)23-7-13-16-12(6-10-2-3-10)18-20(13)11-4-5-24(21,22)8-11/h9-11H,2-8H2,1H3
• InChIKey: PTTSWIVNUKFDRL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[3-(cyclopropylmethyl)-5-{[(4-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]methyl}-1H-1,2,4-triazol-1-yl]-1λ^6-thiolane-1,1-dione
• IUPAC传统名: 3-[3-(cyclopropylmethyl)-5-{[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]methyl}-1,2,4-triazol-1-yl]-1λ^6-thiolane-1,1-dione
• 别名: 3-(cyclopropylmethyl)-1-(1,1-dioxidotetrahydro-3-thienyl)-5-{[(4-methyl-4H-1,2,4-triazol-3-yl)thio]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): -0.20072082
• LogD (pH = 7.4): -0.20056094
• Log P: -0.2005589
• 摩尔折射率: 105.6723 cm^3
• 极化性: 35.937542 Å^3
• 极化表面积: 95.56 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: -0.23
• LOG S: -3.0
• 极化表面积: 95.56 Å^2
• 可自由旋转的化学键: 6