4-[({[3-(3-methylphenyl)-1-(4-methylphenyl)-1H-pyrazol-4-yl]methyl}amino)methyl]benzene-1-sulfonamide

• ChemBase编号: 789598
• 分子式: C25H26N4O2S
• 平均质量: 446.56454
• 单一同位素质量: 446.17764709
• SMILES: n1n(cc(c1c1cc(ccc1)C)CNCc1ccc(S(=O)(=O)N)cc1)c1ccc(cc1)C
• Canonical SMILES: Cc1cccc(c1)c1nn(cc1CNCc1ccc(cc1)S(=O)(=O)N)c1ccc(cc1)C
• InChI: InChI=1S/C25H26N4O2S/c1-18-6-10-23(11-7-18)29-17-22(25(28-29)21-5-3-4-19(2)14-21)16-27-15-20-8-12-24(13-9-20)32(26,30)31/h3-14,17,27H,15-16H2,1-2H3,(H2,26,30,31)
• InChIKey: YSHXXAAOEIKERA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.228382
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.142578
• LogD (pH = 7.4): 3.78351
• Log P: 4.839742
• 摩尔折射率: 129.2848 cm^3
• 极化性: 51.995365 Å^3
• 极化表面积: 90.01 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: 6
• 质子供体: 2
• Log P: 3.68
• LOG S: -5.68
• 极化表面积: 90.01 Å^2
• 可自由旋转的化学键: 7