4-[2-({[3-(3,4-dimethylphenyl)-1H-pyrazol-4-yl]methyl}amino)ethyl]benzene-1-sulfonamide

• ChemBase编号: 701656
• 分子式: C20H24N4O2S
• 平均质量: 384.49516
• 单一同位素质量: 384.16199703
• SMILES: S(=O)(=O)(c1ccc(cc1)CCNCc1c(n[nH]c1)c1cc(c(cc1)C)C)N
• Canonical SMILES: Cc1ccc(cc1C)c1n[nH]cc1CNCCc1ccc(cc1)S(=O)(=O)N
• InChI: InChI=1S/C20H24N4O2S/c1-14-3-6-17(11-15(14)2)20-18(13-23-24-20)12-22-10-9-16-4-7-19(8-5-16)27(21,25)26/h3-8,11,13,22H,9-10,12H2,1-2H3,(H,23,24)(H2,21,25,26)
• InChIKey: BFWZPABCSGMFKR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[2-({[3-(3,4-dimethylphenyl)-1H-pyrazol-4-yl]methyl}amino)ethyl]benzene-1-sulfonamide
• IUPAC传统名: 4-[2-({[3-(3,4-dimethylphenyl)-1H-pyrazol-4-yl]methyl}amino)ethyl]benzenesulfonamide
• 别名: 4-[2-({[3-(3,4-dimethylphenyl)-1H-pyrazol-4-yl]methyl}amino)ethyl]benzenesulfonamide

理论计算性质

JChem

• Acid pKa: 10.482033
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 0.32743603
• LogD (pH = 7.4): 1.3364136
• Log P: 3.2373364
• 摩尔折射率: 109.3655 cm^3
• 极化性: 43.45219 Å^3
• 极化表面积: 100.87 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: 5
• 质子供体: 3
• Log P: 2.62
• LOG S: -3.32
• 极化表面积: 100.87 Å^2
• 可自由旋转的化学键: 7