1-ethyl-N-[2-(2-methylpropanesulfonyl)ethyl]-3-(propan-2-yl)-1H-pyrazole-5-carboxamide

• ChemBase编号: 603824
• 分子式: C15H27N3O3S
• 平均质量: 329.45818
• 单一同位素质量: 329.17731274
• SMILES: c1(n(nc(c1)C(C)C)CC)C(=O)NCCS(=O)(=O)CC(C)C
• Canonical SMILES: CCn1nc(cc1C(=O)NCCS(=O)(=O)CC(C)C)C(C)C
• InChI: InChI=1S/C15H27N3O3S/c1-6-18-14(9-13(17-18)12(4)5)15(19)16-7-8-22(20,21)10-11(2)3/h9,11-12H,6-8,10H2,1-5H3,(H,16,19)
• InChIKey: UUSUZGSMKVUWNK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-ethyl-N-[2-(2-methylpropanesulfonyl)ethyl]-3-(propan-2-yl)-1H-pyrazole-5-carboxamide
• IUPAC传统名: 2-ethyl-5-isopropyl-N-[2-(2-methylpropanesulfonyl)ethyl]pyrazole-3-carboxamide
• 别名: 1-ethyl-N-[2-(isobutylsulfonyl)ethyl]-3-isopropyl-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 14.398991
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.2032367
• LogD (pH = 7.4): 1.2033076
• Log P: 1.2033086
• 摩尔折射率: 99.0841 cm^3
• 极化性: 34.28711 Å^3
• 极化表面积: 81.06 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.02
• LOG S: -2.47
• 极化表面积: 81.06 Å^2
• 可自由旋转的化学键: 8