N-[2-(3-methyl-1H-pyrazol-1-yl)ethyl]-4-sulfamoylbenzamide

• ChemBase编号: 564613
• 分子式: C13H16N4O3S
• 平均质量: 308.35614
• 单一同位素质量: 308.09431139
• SMILES: S(=O)(=O)(c1ccc(C(=O)NCCn2nc(cc2)C)cc1)N
• Canonical SMILES: O=C(c1ccc(cc1)S(=O)(=O)N)NCCn1ccc(n1)C
• InChI: InChI=1S/C13H16N4O3S/c1-10-6-8-17(16-10)9-7-15-13(18)11-2-4-12(5-3-11)21(14,19)20/h2-6,8H,7,9H2,1H3,(H,15,18)(H2,14,19,20)
• InChIKey: ASTCFNPQTDYQHT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(3-methyl-1H-pyrazol-1-yl)ethyl]-4-sulfamoylbenzamide
• IUPAC传统名: N-[2-(3-methylpyrazol-1-yl)ethyl]-4-sulfamoylbenzamide
• 别名: 4-(aminosulfonyl)-N-[2-(3-methyl-1H-pyrazol-1-yl)ethyl]benzamide

理论计算性质

JChem

• Acid pKa: 9.950596
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.013474355
• LogD (pH = 7.4): 0.013449492
• Log P: 0.014544045
• 摩尔折射率: 89.7749 cm^3
• 极化性: 30.351522 Å^3
• 极化表面积: 107.08 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: 6
• 质子供体: 2
• Log P: 0.2
• LOG S: -3.34
• 极化表面积: 107.08 Å^2
• 可自由旋转的化学键: 5