1-ethyl-N-[2-(4-fluorobenzenesulfonyl)ethyl]-3-(2-methylpropyl)-1H-pyrazole-5-carboxamide

• ChemBase编号: 419942
• 分子式: C18H24FN3O3S
• 平均质量: 381.4648632
• 单一同位素质量: 381.15224086
• SMILES: c1(n(nc(c1)CC(C)C)CC)C(=O)NCCS(=O)(=O)c1ccc(cc1)F
• Canonical SMILES: CCn1nc(cc1C(=O)NCCS(=O)(=O)c1ccc(cc1)F)CC(C)C
• InChI: InChI=1S/C18H24FN3O3S/c1-4-22-17(12-15(21-22)11-13(2)3)18(23)20-9-10-26(24,25)16-7-5-14(19)6-8-16/h5-8,12-13H,4,9-11H2,1-3H3,(H,20,23)
• InChIKey: XIIGUZGSWBOJEC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-ethyl-N-[2-(4-fluorobenzenesulfonyl)ethyl]-3-(2-methylpropyl)-1H-pyrazole-5-carboxamide
• IUPAC传统名: 2-ethyl-N-[2-(4-fluorobenzenesulfonyl)ethyl]-5-(2-methylpropyl)pyrazole-3-carboxamide
• 别名: 1-ethyl-N-{2-[(4-fluorophenyl)sulfonyl]ethyl}-3-isobutyl-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 14.407798
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.2525635
• LogD (pH = 7.4): 2.2526445
• Log P: 2.2526457
• 摩尔折射率: 109.743 cm^3
• 极化性: 38.01209 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: 2.15
• LOG S: -3.82
• 极化表面积: 81.06 Å^2
• 可自由旋转的化学键: 8