N,4-dimethyl-N-(1-phenyl-1H-pyrazol-5-yl)benzene-1-sulfonamide

• ChemBase编号: 5311
• 分子式: C17H17N3O2S
• 平均质量: 327.40078
• 单一同位素质量: 327.1041478
• SMILES: c1c(ccc(c1)S(=O)(=O)N(C)c1ccnn1c1ccccc1)C
• Canonical SMILES: Cc1ccc(cc1)S(=O)(=O)N(c1ccnn1c1ccccc1)C
• InChI: InChI=1S/C17H17N3O2S/c1-14-8-10-16(11-9-14)23(21,22)19(2)17-12-13-18-20(17)15-6-4-3-5-7-15/h3-13H,1-2H3
• InChIKey: KRHPBWNETCEFGS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,4-dimethyl-N-(1-phenyl-1H-pyrazol-5-yl)benzene-1-sulfonamide
• IUPAC传统名: N,4-dimethyl-N-(2-phenylpyrazol-3-yl)benzenesulfonamide
• 别名: 4-METHYL-N-METHYL-N-(2-PHENYL-2H-PYRAZOL-3-YL)BENZENESULFONAMIDE

登记号

• PubChem SID: 160968740; 99444141
• PubChem CID: 447297

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.372959
• LogD (pH = 7.4): 3.373116
• Log P: 3.3731182
• 摩尔折射率: 90.4431 cm^3
• 极化性: 35.86564 Å^3
• 极化表面积: 55.2 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

ALOGPS 2.1

• Log P: 2.76
• LOG S: -3.24
• 溶解度: 1.87e-01 g/l

详细说明

DrugBank - DB07670

Drug information: experimental