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

• ChemBase编号: 701667
• 分子式: C18H23N5O2S
• 平均质量: 373.47252
• 单一同位素质量: 373.157246
• SMILES: c1(c2c[nH]c3c2cccc3)nc(n(n1)CC)CN(C1CS(=O)(=O)CC1)C
• Canonical SMILES: CCn1nc(nc1CN(C1CCS(=O)(=O)C1)C)c1c[nH]c2c1cccc2
• InChI: InChI=1S/C18H23N5O2S/c1-3-23-17(11-22(2)13-8-9-26(24,25)12-13)20-18(21-23)15-10-19-16-7-5-4-6-14(15)16/h4-7,10,13,19H,3,8-9,11-12H2,1-2H3
• InChIKey: NYDYYOWYVVUDNV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-({[1-ethyl-3-(1H-indol-3-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-(1H-indol-3-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-(1H-indol-3-yl)-1H-1,2,4-triazol-5-yl]methyl}methylamine

理论计算性质

JChem

• Acid pKa: 13.2392645
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.3377764
• LogD (pH = 7.4): 1.4403859
• Log P: 1.4418648
• 摩尔折射率: 123.8024 cm^3
• 极化性: 41.359894 Å^3
• 极化表面积: 83.88 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: 5
• 质子供体: 1
• Log P: 1.38
• LOG S: -2.09
• 极化表面积: 83.88 Å^2
• 可自由旋转的化学键: 5