2-methoxy-N-[1-(3-methylbutan-2-yl)-1H-pyrazol-5-yl]-5-sulfamoylbenzamide

• ChemBase编号: 758186
• 分子式: C16H22N4O4S
• 平均质量: 366.43528
• 单一同位素质量: 366.1361762
• SMILES: c1(n(ncc1)C(C(C)C)C)NC(=O)c1cc(S(=O)(=O)N)ccc1OC
• Canonical SMILES: COc1ccc(cc1C(=O)Nc1ccnn1C(C(C)C)C)S(=O)(=O)N
• InChI: InChI=1S/C16H22N4O4S/c1-10(2)11(3)20-15(7-8-18-20)19-16(21)13-9-12(25(17,22)23)5-6-14(13)24-4/h5-11H,1-4H3,(H,19,21)(H2,17,22,23)
• InChIKey: CZQOFHOCDYXMIY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methoxy-N-[1-(3-methylbutan-2-yl)-1H-pyrazol-5-yl]-5-sulfamoylbenzamide
• IUPAC传统名: 2-methoxy-N-[2-(3-methylbutan-2-yl)pyrazol-3-yl]-5-sulfamoylbenzamide
• 别名: 5-(aminosulfonyl)-N-[1-(1,2-dimethylpropyl)-1H-pyrazol-5-yl]-2-methoxybenzamide

理论计算性质

JChem

• Acid pKa: 10.200499
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.6914418
• LogD (pH = 7.4): 1.6909087
• Log P: 1.6915194
• 摩尔折射率: 106.5323 cm^3
• 极化性: 36.73439 Å^3
• 极化表面积: 116.31 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.39
• LOG S: -3.05
• 极化表面积: 116.31 Å^2
• 可自由旋转的化学键: 6