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

• ChemBase编号: 653314
• 分子式: C18H23N3O2S2
• 平均质量: 377.52412
• 单一同位素质量: 377.12316899
• SMILES: n1(nc(nc1CSCc1c(C)cccc1)C1CC1)C1CS(=O)(=O)CC1
• Canonical SMILES: Cc1ccccc1CSCc1nc(nn1C1CCS(=O)(=O)C1)C1CC1
• InChI: InChI=1S/C18H23N3O2S2/c1-13-4-2-3-5-15(13)10-24-11-17-19-18(14-6-7-14)20-21(17)16-8-9-25(22,23)12-16/h2-5,14,16H,6-12H2,1H3
• InChIKey: LXCQQPVLIFYGKP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.6169882
• LogD (pH = 7.4): 2.617019
• Log P: 2.6170194
• 摩尔折射率: 113.334 cm^3
• 极化性: 39.895004 Å^3
• 极化表面积: 64.85 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: 4
• 质子供体: 0
• Log P: 1.46
• LOG S: -3.2
• 极化表面积: 64.85 Å^2
• 可自由旋转的化学键: 6