3-[(oxan-3-yl)sulfamoyl]-N-[2-(1H-pyrazol-1-yl)ethyl]benzamide

• ChemBase编号: 457721
• 分子式: C17H22N4O4S
• 平均质量: 378.44598
• 单一同位素质量: 378.1361762
• SMILES: S(=O)(=O)(NC1COCCC1)c1cc(C(=O)NCCn2nccc2)ccc1
• Canonical SMILES: O=C(c1cccc(c1)S(=O)(=O)NC1CCCOC1)NCCn1cccn1
• InChI: InChI=1S/C17H22N4O4S/c22-17(18-8-10-21-9-3-7-19-21)14-4-1-6-16(12-14)26(23,24)20-15-5-2-11-25-13-15/h1,3-4,6-7,9,12,15,20H,2,5,8,10-11,13H2,(H,18,22)
• InChIKey: JZLUPKRHOVUXAY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(oxan-3-yl)sulfamoyl]-N-[2-(1H-pyrazol-1-yl)ethyl]benzamide
• IUPAC传统名: 3-[(oxan-3-yl)sulfamoyl]-N-[2-(pyrazol-1-yl)ethyl]benzamide
• 别名: N-[2-(1H-pyrazol-1-yl)ethyl]-3-[(tetrahydro-2H-pyran-3-ylamino)sulfonyl]benzamide

理论计算性质

JChem

• Acid pKa: 9.866614
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.52528965
• LogD (pH = 7.4): 0.5241258
• Log P: 0.52543896
• 摩尔折射率: 108.3348 cm^3
• 极化性: 37.765446 Å^3
• 极化表面积: 102.32 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 0.48
• LOG S: -2.37
• 极化表面积: 102.32 Å^2
• 可自由旋转的化学键: 6