N-{[1-(1,1-dioxo-1λ6-thiolan-3-yl)-3-(pyridin-4-yl)-1H-1,2,4-triazol-5-yl]methyl}methanesulfonamide

• ChemBase编号: 519023
• 分子式: C13H17N5O4S2
• 平均质量: 371.43518
• 单一同位素质量: 371.07219605
• SMILES: n1(nc(nc1CNS(=O)(=O)C)c1ccncc1)C1CS(=O)(=O)CC1
• Canonical SMILES: O=S1(=O)CCC(C1)n1nc(nc1CNS(=O)(=O)C)c1ccncc1
• InChI: InChI=1S/C13H17N5O4S2/c1-23(19,20)15-8-12-16-13(10-2-5-14-6-3-10)17-18(12)11-4-7-24(21,22)9-11/h2-3,5-6,11,15H,4,7-9H2,1H3
• InChIKey: HSVVEMUIJJENTG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[1-(1,1-dioxo-1λ^6-thiolan-3-yl)-3-(pyridin-4-yl)-1H-1,2,4-triazol-5-yl]methyl}methanesulfonamide
• IUPAC传统名: N-{[2-(1,1-dioxo-1λ^6-thiolan-3-yl)-5-(pyridin-4-yl)-1,2,4-triazol-3-yl]methyl}methanesulfonamide
• 别名: N-{[1-(1,1-dioxidotetrahydro-3-thienyl)-3-pyridin-4-yl-1H-1,2,4-triazol-5-yl]methyl}methanesulfonamide

理论计算性质

JChem

• Acid pKa: 10.208583
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -1.5557811
• LogD (pH = 7.4): -1.5552703
• Log P: -1.5546398
• 摩尔折射率: 108.7859 cm^3
• 极化性: 35.56728 Å^3
• 极化表面积: 123.91 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: -1.57
• LOG S: -1.88
• 极化表面积: 123.91 Å^2
• 可自由旋转的化学键: 4