3-[(oxan-4-yl)sulfamoyl]-N-[2-(1H-pyrazol-1-yl)ethyl]benzamide

• ChemBase编号: 385445
• 分子式: C17H22N4O4S
• 平均质量: 378.44598
• 单一同位素质量: 378.1361762
• SMILES: S(=O)(=O)(NC1CCOCC1)c1cc(C(=O)NCCn2nccc2)ccc1
• Canonical SMILES: O=C(c1cccc(c1)S(=O)(=O)NC1CCOCC1)NCCn1cccn1
• InChI: InChI=1S/C17H22N4O4S/c22-17(18-8-10-21-9-2-7-19-21)14-3-1-4-16(13-14)26(23,24)20-15-5-11-25-12-6-15/h1-4,7,9,13,15,20H,5-6,8,10-12H2,(H,18,22)
• InChIKey: QURVVBZEWALXNS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(oxan-4-yl)sulfamoyl]-N-[2-(1H-pyrazol-1-yl)ethyl]benzamide
• IUPAC传统名: 3-[(oxan-4-yl)sulfamoyl]-N-[2-(pyrazol-1-yl)ethyl]benzamide
• 别名: N-[2-(1H-pyrazol-1-yl)ethyl]-3-[(tetrahydro-2H-pyran-4-ylamino)sulfonyl]benzamide

理论计算性质

JChem

• Acid pKa: 9.87336
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.06788697
• LogD (pH = 7.4): 0.06674307
• Log P: 0.068036035
• 摩尔折射率: 108.5556 cm^3
• 极化性: 37.76546 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: 0.43
• LOG S: -2.33
• 极化表面积: 102.32 Å^2
• 可自由旋转的化学键: 6