N-[(1-ethyl-1H-pyrazol-4-yl)methyl]-3-[(oxolan-3-yl)sulfamoyl]benzamide

• ChemBase编号: 461307
• 分子式: C17H22N4O4S
• 平均质量: 378.44598
• 单一同位素质量: 378.1361762
• SMILES: S(=O)(=O)(NC1CCOC1)c1cc(C(=O)NCc2cn(nc2)CC)ccc1
• Canonical SMILES: CCn1ncc(c1)CNC(=O)c1cccc(c1)S(=O)(=O)NC1COCC1
• InChI: InChI=1S/C17H22N4O4S/c1-2-21-11-13(10-19-21)9-18-17(22)14-4-3-5-16(8-14)26(23,24)20-15-6-7-25-12-15/h3-5,8,10-11,15,20H,2,6-7,9,12H2,1H3,(H,18,22)
• InChIKey: HKINQTNMYFTOOH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1-ethyl-1H-pyrazol-4-yl)methyl]-3-[(oxolan-3-yl)sulfamoyl]benzamide
• IUPAC传统名: N-[(1-ethylpyrazol-4-yl)methyl]-3-[(oxolan-3-yl)sulfamoyl]benzamide
• 别名: N-[(1-ethyl-1H-pyrazol-4-yl)methyl]-3-[(tetrahydrofuran-3-ylamino)sulfonyl]benzamide

理论计算性质

JChem

• Acid pKa: 9.86603
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.28754434
• LogD (pH = 7.4): 0.28632233
• Log P: 0.2876365
• 摩尔折射率: 108.9624 cm^3
• 极化性: 37.68502 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: 0.35
• LOG S: -3.57
• 极化表面积: 102.32 Å^2
• 可自由旋转的化学键: 6