N-ethyl-N-[2-(4-methylbenzenesulfonyl)ethyl]-1-(propan-2-yl)-1H-pyrazole-4-carboxamide

• ChemBase编号: 667988
• 分子式: C18H25N3O3S
• 平均质量: 363.4744
• 单一同位素质量: 363.16166268
• SMILES: c1(cn(nc1)C(C)C)C(=O)N(CCS(=O)(=O)c1ccc(cc1)C)CC
• Canonical SMILES: CCN(C(=O)c1cnn(c1)C(C)C)CCS(=O)(=O)c1ccc(cc1)C
• InChI: InChI=1S/C18H25N3O3S/c1-5-20(18(22)16-12-19-21(13-16)14(2)3)10-11-25(23,24)17-8-6-15(4)7-9-17/h6-9,12-14H,5,10-11H2,1-4H3
• InChIKey: XZJKIHQCVMJXGK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-N-[2-(4-methylbenzenesulfonyl)ethyl]-1-(propan-2-yl)-1H-pyrazole-4-carboxamide
• IUPAC传统名: N-ethyl-1-isopropyl-N-[2-(4-methylbenzenesulfonyl)ethyl]pyrazole-4-carboxamide
• 别名: N-ethyl-1-isopropyl-N-{2-[(4-methylphenyl)sulfonyl]ethyl}-1H-pyrazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 19.124632
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.136917
• LogD (pH = 7.4): 2.136929
• Log P: 2.1369293
• 摩尔折射率: 110.3864 cm^3
• 极化性: 38.298325 Å^3
• 极化表面积: 72.27 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.5
• LOG S: -3.13
• 极化表面积: 72.27 Å^2
• 可自由旋转的化学键: 7