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

• ChemBase编号: 417660
• 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)NCC2OCCC2)ccc1)NCCn1nccc1
• Canonical SMILES: O=C(c1cccc(c1)S(=O)(=O)NCCn1cccn1)NCC1CCCO1
• InChI: InChI=1S/C17H22N4O4S/c22-17(18-13-15-5-2-11-25-15)14-4-1-6-16(12-14)26(23,24)20-8-10-21-9-3-7-19-21/h1,3-4,6-7,9,12,15,20H,2,5,8,10-11,13H2,(H,18,22)
• InChIKey: AEBVCCVWYFATHA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.878945
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.5252902
• LogD (pH = 7.4): 0.5241625
• Log P: 0.52543896
• 摩尔折射率: 108.3348 cm^3
• 极化性: 37.76547 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: 0.28
• LOG S: -3.51
• 极化表面积: 102.32 Å^2
• 可自由旋转的化学键: 7