3-[(4-hydroxybutyl)sulfamoyl]-N-[1-(1-methyl-1H-pyrazol-4-yl)ethyl]benzamide

• ChemBase编号: 629754
• 分子式: C17H24N4O4S
• 平均质量: 380.46186
• 单一同位素质量: 380.15182627
• SMILES: S(=O)(=O)(c1cc(C(=O)NC(c2cn(nc2)C)C)ccc1)NCCCCO
• Canonical SMILES: OCCCCNS(=O)(=O)c1cccc(c1)C(=O)NC(c1cnn(c1)C)C
• InChI: InChI=1S/C17H24N4O4S/c1-13(15-11-18-21(2)12-15)20-17(23)14-6-5-7-16(10-14)26(24,25)19-8-3-4-9-22/h5-7,10-13,19,22H,3-4,8-9H2,1-2H3,(H,20,23)
• InChIKey: SAYPEFGKGLAPON-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(4-hydroxybutyl)sulfamoyl]-N-[1-(1-methyl-1H-pyrazol-4-yl)ethyl]benzamide
• IUPAC传统名: 3-[(4-hydroxybutyl)sulfamoyl]-N-[1-(1-methylpyrazol-4-yl)ethyl]benzamide
• 别名: 3-{[(4-hydroxybutyl)amino]sulfonyl}-N-[1-(1-methyl-1H-pyrazol-4-yl)ethyl]benzamide

理论计算性质

JChem

• Acid pKa: 9.883608
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 0.33330494
• LogD (pH = 7.4): 0.3321354
• Log P: 0.3333976
• 摩尔折射率: 110.8248 cm^3
• 极化性: 38.329395 Å^3
• 极化表面积: 113.32 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 3
• Log P: 0.29
• LOG S: -3.53
• 极化表面积: 113.32 Å^2
• 可自由旋转的化学键: 8