N-[(1,3-dimethyl-1H-pyrazol-5-yl)methyl]-4-[(2-hydroxyethyl)sulfamoyl]benzamide

• ChemBase编号: 708036
• 分子式: C15H20N4O4S
• 平均质量: 352.4087
• 单一同位素质量: 352.12052614
• SMILES: S(=O)(=O)(c1ccc(C(=O)NCc2n(nc(c2)C)C)cc1)NCCO
• Canonical SMILES: OCCNS(=O)(=O)c1ccc(cc1)C(=O)NCc1cc(nn1C)C
• InChI: InChI=1S/C15H20N4O4S/c1-11-9-13(19(2)18-11)10-16-15(21)12-3-5-14(6-4-12)24(22,23)17-7-8-20/h3-6,9,17,20H,7-8,10H2,1-2H3,(H,16,21)
• InChIKey: OUMGOQWIAHEEHW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1,3-dimethyl-1H-pyrazol-5-yl)methyl]-4-[(2-hydroxyethyl)sulfamoyl]benzamide
• IUPAC传统名: N-[(2,5-dimethylpyrazol-3-yl)methyl]-4-[(2-hydroxyethyl)sulfamoyl]benzamide
• 别名: N-[(1,3-dimethyl-1H-pyrazol-5-yl)methyl]-4-{[(2-hydroxyethyl)amino]sulfonyl}benzamide

理论计算性质

JChem

• Acid pKa: 9.890102
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -0.6099921
• LogD (pH = 7.4): -0.6103818
• Log P: -0.60912853
• 摩尔折射率: 101.365 cm^3
• 极化性: 34.595577 Å^3
• 极化表面积: 113.32 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: 3
• Log P: -0.07
• LOG S: -3.02
• 极化表面积: 113.32 Å^2
• 可自由旋转的化学键: 6