N-cyclobutyl-3-[(1H-pyrazol-3-ylmethyl)sulfamoyl]benzamide

• ChemBase编号: 727494
• 分子式: C15H18N4O3S
• 平均质量: 334.39342
• 单一同位素质量: 334.10996146
• SMILES: S(=O)(=O)(NCc1n[nH]cc1)c1cc(C(=O)NC2CCC2)ccc1
• Canonical SMILES: O=C(c1cccc(c1)S(=O)(=O)NCc1n[nH]cc1)NC1CCC1
• InChI: InChI=1S/C15H18N4O3S/c20-15(18-12-4-2-5-12)11-3-1-6-14(9-11)23(21,22)17-10-13-7-8-16-19-13/h1,3,6-9,12,17H,2,4-5,10H2,(H,16,19)(H,18,20)
• InChIKey: OYJSDGUPNFHGGA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclobutyl-3-[(1H-pyrazol-3-ylmethyl)sulfamoyl]benzamide
• IUPAC传统名: N-cyclobutyl-3-[(1H-pyrazol-3-ylmethyl)sulfamoyl]benzamide
• 别名: N-cyclobutyl-3-{[(1H-pyrazol-3-ylmethyl)amino]sulfonyl}benzamide

理论计算性质

JChem

• Acid pKa: 9.86429
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 0.8974575
• LogD (pH = 7.4): 0.896212
• Log P: 0.8975312
• 摩尔折射率: 86.6777 cm^3
• 极化性: 33.37144 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: 0.82
• LOG S: -2.34
• 极化表面积: 103.95 Å^2
• 可自由旋转的化学键: 5