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

• ChemBase编号: 754674
• 分子式: C14H21N5O2S2
• 平均质量: 355.47884
• 单一同位素质量: 355.11366694
• SMILES: c1(nc(n(n1)CC)CN(C1CS(=O)(=O)CC1)C)c1nc(sc1)C
• Canonical SMILES: CCn1nc(nc1CN(C1CCS(=O)(=O)C1)C)c1csc(n1)C
• InChI: InChI=1S/C14H21N5O2S2/c1-4-19-13(7-18(3)11-5-6-23(20,21)9-11)16-14(17-19)12-8-22-10(2)15-12/h8,11H,4-7,9H2,1-3H3
• InChIKey: BXXXYUZDDXCJKF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 0.39958686
• LogD (pH = 7.4): 0.5005071
• Log P: 0.50195795
• 摩尔折射率: 111.993 cm^3
• 极化性: 35.770477 Å^3
• 极化表面积: 80.98 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 0.34
• LOG S: -2.38
• 极化表面积: 80.98 Å^2
• 可自由旋转的化学键: 5