N-[(1,3-dimethyl-1H-pyrazol-5-yl)methyl]-3-[(oxolan-3-yl)sulfamoyl]benzamide

• ChemBase编号: 505214
• 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)NCc2n(nc(c2)C)C)ccc1
• Canonical SMILES: Cc1nn(c(c1)CNC(=O)c1cccc(c1)S(=O)(=O)NC1COCC1)C
• InChI: InChI=1S/C17H22N4O4S/c1-12-8-15(21(2)19-12)10-18-17(22)13-4-3-5-16(9-13)26(23,24)20-14-6-7-25-11-14/h3-5,8-9,14,20H,6-7,10-11H2,1-2H3,(H,18,22)
• InChIKey: MTMPWMNLNNUSJS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1,3-dimethyl-1H-pyrazol-5-yl)methyl]-3-[(oxolan-3-yl)sulfamoyl]benzamide
• IUPAC传统名: N-[(2,5-dimethylpyrazol-3-yl)methyl]-3-[(oxolan-3-yl)sulfamoyl]benzamide
• 别名: N-[(1,3-dimethyl-1H-pyrazol-5-yl)methyl]-3-[(tetrahydrofuran-3-ylamino)sulfonyl]benzamide

理论计算性质

JChem

• Acid pKa: 9.865956
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.01866463
• LogD (pH = 7.4): -0.019124307
• Log P: -0.017800163
• 摩尔折射率: 108.6828 cm^3
• 极化性: 37.609135 Å^3
• 极化表面积: 102.32 Å^2
• 可自由旋转的化学键: 5
• 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: 5