N-benzyl({4-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]phenyl}amino)sulfonamide

• ChemBase编号: 508139
• 分子式: C19H22N4O2S
• 平均质量: 370.46858
• 单一同位素质量: 370.14634696
• SMILES: S(=O)(=O)(Nc1ccc(Cn2nc(cc2C)C)cc1)NCc1ccccc1
• Canonical SMILES: Cc1nn(c(c1)C)Cc1ccc(cc1)NS(=O)(=O)NCc1ccccc1
• InChI: InChI=1S/C19H22N4O2S/c1-15-12-16(2)23(21-15)14-18-8-10-19(11-9-18)22-26(24,25)20-13-17-6-4-3-5-7-17/h3-12,20,22H,13-14H2,1-2H3
• InChIKey: GVRUYDFCOLJOCT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-benzyl({4-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]phenyl}amino)sulfonamide
• IUPAC传统名: N-benzyl({4-[(3,5-dimethylpyrazol-1-yl)methyl]phenyl}amino)sulfonamide
• 别名: N-benzyl-N'-{4-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]phenyl}sulfamide

理论计算性质

JChem

• Acid pKa: 10.368055
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.3189716
• LogD (pH = 7.4): 2.3212955
• Log P: 2.3217444
• 摩尔折射率: 114.2824 cm^3
• 极化性: 40.273403 Å^3
• 极化表面积: 76.02 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: 3
• 质子供体: 2
• Log P: 2.88
• LOG S: -4.36
• 极化表面积: 76.02 Å^2
• 可自由旋转的化学键: 5