4-{[1-(1,5-dimethyl-1H-pyrazol-4-yl)ethyl]sulfamoyl}-N-(2-hydroxyethyl)benzamide

• ChemBase编号: 860188
• 分子式: C16H22N4O4S
• 平均质量: 366.43528
• 单一同位素质量: 366.1361762
• SMILES: S(=O)(=O)(NC(c1c(n(nc1)C)C)C)c1ccc(C(=O)NCCO)cc1
• Canonical SMILES: OCCNC(=O)c1ccc(cc1)S(=O)(=O)NC(c1cnn(c1C)C)C
• InChI: InChI=1S/C16H22N4O4S/c1-11(15-10-18-20(3)12(15)2)19-25(23,24)14-6-4-13(5-7-14)16(22)17-8-9-21/h4-7,10-11,19,21H,8-9H2,1-3H3,(H,17,22)
• InChIKey: FEWUNOLCKBEQHZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.8742485
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -0.044605393
• LogD (pH = 7.4): -0.045654982
• Log P: -0.044363476
• 摩尔折射率: 106.4645 cm^3
• 极化性: 36.424324 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: 0.11
• LOG S: -3.28
• 极化表面积: 113.32 Å^2
• 可自由旋转的化学键: 6