N-(oxolan-2-ylmethyl)-4-{[2-(1H-pyrazol-4-yl)ethyl]sulfamoyl}benzamide

• ChemBase编号: 487190
• 分子式: C17H22N4O4S
• 平均质量: 378.44598
• 单一同位素质量: 378.1361762
• SMILES: S(=O)(=O)(c1ccc(C(=O)NCC2OCCC2)cc1)NCCc1c[nH]nc1
• Canonical SMILES: O=C(c1ccc(cc1)S(=O)(=O)NCCc1c[nH]nc1)NCC1CCCO1
• InChI: InChI=1S/C17H22N4O4S/c22-17(18-12-15-2-1-9-25-15)14-3-5-16(6-4-14)26(23,24)21-8-7-13-10-19-20-11-13/h3-6,10-11,15,21H,1-2,7-9,12H2,(H,18,22)(H,19,20)
• InChIKey: BHEKOXCPIZWKTM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(oxolan-2-ylmethyl)-4-{[2-(1H-pyrazol-4-yl)ethyl]sulfamoyl}benzamide
• IUPAC传统名: N-(oxolan-2-ylmethyl)-4-{[2-(1H-pyrazol-4-yl)ethyl]sulfamoyl}benzamide
• 别名: 4-({[2-(1H-pyrazol-4-yl)ethyl]amino}sulfonyl)-N-(tetrahydro-2-furanylmethyl)benzamide

理论计算性质

JChem

• Acid pKa: 9.89739
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 0.61301994
• LogD (pH = 7.4): 0.61195266
• Log P: 0.61317635
• 摩尔折射率: 98.3974 cm^3
• 极化性: 37.764664 Å^3
• 极化表面积: 113.18 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: 3
• Log P: 0.36
• LOG S: -2.27
• 极化表面积: 113.18 Å^2
• 可自由旋转的化学键: 7