4-(cyclobutylsulfamoyl)-N-[(5-methyl-1H-pyrazol-3-yl)methyl]benzamide

• ChemBase编号: 635213
• 分子式: C16H20N4O3S
• 平均质量: 348.42
• 单一同位素质量: 348.12561152
• SMILES: S(=O)(=O)(NC1CCC1)c1ccc(C(=O)NCc2n[nH]c(c2)C)cc1
• Canonical SMILES: O=C(c1ccc(cc1)S(=O)(=O)NC1CCC1)NCc1cc([nH]n1)C
• InChI: InChI=1S/C16H20N4O3S/c1-11-9-14(19-18-11)10-17-16(21)12-5-7-15(8-6-12)24(22,23)20-13-3-2-4-13/h5-9,13,20H,2-4,10H2,1H3,(H,17,21)(H,18,19)
• InChIKey: DQGDOTJNCZMYRD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(cyclobutylsulfamoyl)-N-[(5-methyl-1H-pyrazol-3-yl)methyl]benzamide
• IUPAC传统名: 4-(cyclobutylsulfamoyl)-N-[(5-methyl-1H-pyrazol-3-yl)methyl]benzamide
• 别名: 4-[(cyclobutylamino)sulfonyl]-N-[(5-methyl-1H-pyrazol-3-yl)methyl]benzamide

理论计算性质

JChem

• Acid pKa: 9.886925
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 1.0969118
• LogD (pH = 7.4): 1.0958388
• Log P: 1.0970925
• 摩尔折射率: 91.8274 cm^3
• 极化性: 35.127502 Å^3
• 极化表面积: 103.95 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 1.64
• LOG S: -3.14
• 极化表面积: 103.95 Å^2
• 可自由旋转的化学键: 5