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

• ChemBase编号: 503748
• 分子式: C19H26N4O2S
• 平均质量: 374.50034
• 单一同位素质量: 374.17764709
• SMILES: c1(nc(n(n1)CC)CN(C1CS(=O)(=O)CC1)C)C1(CC1)c1ccccc1
• Canonical SMILES: CCn1nc(nc1CN(C1CCS(=O)(=O)C1)C)C1(CC1)c1ccccc1
• InChI: InChI=1S/C19H26N4O2S/c1-3-23-17(13-22(2)16-9-12-26(24,25)14-16)20-18(21-23)19(10-11-19)15-7-5-4-6-8-15/h4-8,16H,3,9-14H2,1-2H3
• InChIKey: MOYYODIJDDEPPU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.8964623
• LogD (pH = 7.4): 1.940987
• Log P: 1.9415853
• 摩尔折射率: 124.4188 cm^3
• 极化性: 40.187214 Å^3
• 极化表面积: 68.09 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: 5
• 质子供体: 0
• Log P: 1.25
• LOG S: -1.99
• 极化表面积: 68.09 Å^2
• 可自由旋转的化学键: 6