N-cyclobutyl-4-[methyl(1H-pyrazol-3-ylmethyl)sulfamoyl]benzamide

• ChemBase编号: 443639
• 分子式: C16H20N4O3S
• 平均质量: 348.42
• 单一同位素质量: 348.12561152
• SMILES: S(=O)(=O)(N(Cc1n[nH]cc1)C)c1ccc(C(=O)NC2CCC2)cc1
• Canonical SMILES: CN(S(=O)(=O)c1ccc(cc1)C(=O)NC1CCC1)Cc1cc[nH]n1
• InChI: InChI=1S/C16H20N4O3S/c1-20(11-14-9-10-17-19-14)24(22,23)15-7-5-12(6-8-15)16(21)18-13-3-2-4-13/h5-10,13H,2-4,11H2,1H3,(H,17,19)(H,18,21)
• InChIKey: WBURPXLSGDKVTK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.828176
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.1211507
• LogD (pH = 7.4): 1.1212064
• Log P: 1.1212072
• 摩尔折射率: 91.5744 cm^3
• 极化性: 35.203262 Å^3
• 极化表面积: 95.16 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: 2
• Log P: 1.36
• LOG S: -2.9
• 极化表面积: 95.16 Å^2
• 可自由旋转的化学键: 5