3-{[(3-methyloxetan-3-yl)methyl]sulfamoyl}-N-[2-(1H-pyrazol-1-yl)ethyl]benzamide

• ChemBase编号: 855255
• 分子式: C17H22N4O4S
• 平均质量: 378.44598
• 单一同位素质量: 378.1361762
• SMILES: S(=O)(=O)(c1cc(C(=O)NCCn2nccc2)ccc1)NCC1(COC1)C
• Canonical SMILES: O=C(c1cccc(c1)S(=O)(=O)NCC1(C)COC1)NCCn1cccn1
• InChI: InChI=1S/C17H22N4O4S/c1-17(12-25-13-17)11-20-26(23,24)15-5-2-4-14(10-15)16(22)18-7-9-21-8-3-6-19-21/h2-6,8,10,20H,7,9,11-13H2,1H3,(H,18,22)
• InChIKey: WXOSQXMPISADAA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[(3-methyloxetan-3-yl)methyl]sulfamoyl}-N-[2-(1H-pyrazol-1-yl)ethyl]benzamide
• IUPAC传统名: 3-{[(3-methyloxetan-3-yl)methyl]sulfamoyl}-N-[2-(pyrazol-1-yl)ethyl]benzamide
• 别名: 3-({[(3-methyloxetan-3-yl)methyl]amino}sulfonyl)-N-[2-(1H-pyrazol-1-yl)ethyl]benzamide

理论计算性质

JChem

• Acid pKa: 9.881936
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.3291665
• LogD (pH = 7.4): 0.32804745
• Log P: 0.32931522
• 摩尔折射率: 108.2617 cm^3
• 极化性: 37.765484 Å^3
• 极化表面积: 102.32 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 0.38
• LOG S: -2.28
• 极化表面积: 102.32 Å^2
• 可自由旋转的化学键: 7