N-(3-methoxypropyl)-4-{[(1-methyl-1H-pyrazol-4-yl)methyl]sulfamoyl}benzamide

• ChemBase编号: 684303
• 分子式: C16H22N4O4S
• 平均质量: 366.43528
• 单一同位素质量: 366.1361762
• SMILES: S(=O)(=O)(NCc1cn(nc1)C)c1ccc(C(=O)NCCCOC)cc1
• Canonical SMILES: COCCCNC(=O)c1ccc(cc1)S(=O)(=O)NCc1cnn(c1)C
• InChI: InChI=1S/C16H22N4O4S/c1-20-12-13(10-18-20)11-19-25(22,23)15-6-4-14(5-7-15)16(21)17-8-3-9-24-2/h4-7,10,12,19H,3,8-9,11H2,1-2H3,(H,17,21)
• InChIKey: SVEIWEZXBOABIA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.884395
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.042490855
• LogD (pH = 7.4): 0.041326456
• Log P: 0.042586416
• 摩尔折射率: 106.5126 cm^3
• 极化性: 36.569355 Å^3
• 极化表面积: 102.32 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: 2
• Log P: 0.02
• LOG S: -3.2
• 极化表面积: 102.32 Å^2
• 可自由旋转的化学键: 8