1-{2-[1-(dimethylsulfamoyl)piperidin-2-yl]ethyl}-N-(propan-2-yl)-1H-1,2,3-triazole-4-carboxamide

• ChemBase编号: 790535
• 分子式: C15H28N6O3S
• 平均质量: 372.48622
• 单一同位素质量: 372.19435979
• SMILES: S(=O)(=O)(N1C(CCn2nnc(c2)C(=O)NC(C)C)CCCC1)N(C)C
• Canonical SMILES: CC(NC(=O)c1nnn(c1)CCC1CCCCN1S(=O)(=O)N(C)C)C
• InChI: InChI=1S/C15H28N6O3S/c1-12(2)16-15(22)14-11-20(18-17-14)10-8-13-7-5-6-9-21(13)25(23,24)19(3)4/h11-13H,5-10H2,1-4H3,(H,16,22)
• InChIKey: NHCLRAKOOKUUNJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{2-[1-(dimethylsulfamoyl)piperidin-2-yl]ethyl}-N-(propan-2-yl)-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: 1-{2-[1-(dimethylsulfamoyl)piperidin-2-yl]ethyl}-N-isopropyl-1,2,3-triazole-4-carboxamide
• 别名: 1-(2-{1-[(dimethylamino)sulfonyl]-2-piperidinyl}ethyl)-N-isopropyl-1H-1,2,3-triazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 11.850225
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.044253577
• LogD (pH = 7.4): -0.044265624
• Log P: -0.04425196
• 摩尔折射率: 107.2259 cm^3
• 极化性: 37.404945 Å^3
• 极化表面积: 100.43 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: 8
• 质子供体: 1
• Log P: 1.25
• LOG S: -4.35
• 极化表面积: 100.43 Å^2
• 可自由旋转的化学键: 4