4-chloro-N-ethyl-1-methyl-N-[2-(4-methylbenzenesulfonyl)ethyl]-1H-pyrazole-3-carboxamide

• ChemBase编号: 775149
• 分子式: C16H20ClN3O3S
• 平均质量: 369.8663
• 单一同位素质量: 369.0913902
• SMILES: c1(c(cn(n1)C)Cl)C(=O)N(CCS(=O)(=O)c1ccc(cc1)C)CC
• Canonical SMILES: CCN(C(=O)c1nn(cc1Cl)C)CCS(=O)(=O)c1ccc(cc1)C
• InChI: InChI=1S/C16H20ClN3O3S/c1-4-20(16(21)15-14(17)11-19(3)18-15)9-10-24(22,23)13-7-5-12(2)6-8-13/h5-8,11H,4,9-10H2,1-3H3
• InChIKey: DQVHQSBGWVYVHR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-chloro-N-ethyl-1-methyl-N-[2-(4-methylbenzenesulfonyl)ethyl]-1H-pyrazole-3-carboxamide
• IUPAC传统名: 4-chloro-N-ethyl-1-methyl-N-[2-(4-methylbenzenesulfonyl)ethyl]pyrazole-3-carboxamide
• 别名: 4-chloro-N-ethyl-1-methyl-N-{2-[(4-methylphenyl)sulfonyl]ethyl}-1H-pyrazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 19.123936
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.353441
• LogD (pH = 7.4): 2.3534412
• Log P: 2.3534412
• 摩尔折射率: 105.6518 cm^3
• 极化性: 36.58744 Å^3
• 极化表面积: 72.27 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.45
• LOG S: -3.13
• 极化表面积: 72.27 Å^2
• 可自由旋转的化学键: 6