4-chloro-N-{1-[1-(4-methoxyphenyl)-5-methyl-1H-pyrazol-4-yl]ethyl}benzene-1-sulfonamide

• ChemBase编号: 713955
• 分子式: C19H20ClN3O3S
• 平均质量: 405.8984
• 单一同位素质量: 405.0913902
• SMILES: S(=O)(=O)(NC(c1c(n(nc1)c1ccc(cc1)OC)C)C)c1ccc(cc1)Cl
• Canonical SMILES: COc1ccc(cc1)n1ncc(c1C)C(NS(=O)(=O)c1ccc(cc1)Cl)C
• InChI: InChI=1S/C19H20ClN3O3S/c1-13(22-27(24,25)18-10-4-15(20)5-11-18)19-12-21-23(14(19)2)16-6-8-17(26-3)9-7-16/h4-13,22H,1-3H3
• InChIKey: JNCJIFGAZQDIGC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-chloro-N-{1-[1-(4-methoxyphenyl)-5-methyl-1H-pyrazol-4-yl]ethyl}benzene-1-sulfonamide
• IUPAC传统名: 4-chloro-N-{1-[1-(4-methoxyphenyl)-5-methylpyrazol-4-yl]ethyl}benzenesulfonamide
• 别名: 4-chloro-N-{1-[1-(4-methoxyphenyl)-5-methyl-1H-pyrazol-4-yl]ethyl}benzenesulfonamide

理论计算性质

JChem

• Acid pKa: 9.607955
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.675631
• LogD (pH = 7.4): 3.6733775
• Log P: 3.675754
• 摩尔折射率: 106.9234 cm^3
• 极化性: 42.111412 Å^3
• 极化表面积: 73.22 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: 6
• 质子供体: 1
• Log P: 4.53
• LOG S: -5.01
• 极化表面积: 73.22 Å^2
• 可自由旋转的化学键: 4