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

• ChemBase编号: 754292
• 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)NCc2cn(nc2)C)ccc1)NCC1COCC1
• Canonical SMILES: Cn1ncc(c1)CNC(=O)c1cccc(c1)S(=O)(=O)NCC1COCC1
• InChI: InChI=1S/C17H22N4O4S/c1-21-11-14(9-19-21)8-18-17(22)15-3-2-4-16(7-15)26(23,24)20-10-13-5-6-25-12-13/h2-4,7,9,11,13,20H,5-6,8,10,12H2,1H3,(H,18,22)
• InChIKey: LTENIBVSMZTXGY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1-methyl-1H-pyrazol-4-yl)methyl]-3-[(oxolan-3-ylmethyl)sulfamoyl]benzamide
• IUPAC传统名: N-[(1-methylpyrazol-4-yl)methyl]-3-[(oxolan-3-ylmethyl)sulfamoyl]benzamide
• 别名: N-[(1-methyl-1H-pyrazol-4-yl)methyl]-3-{[(tetrahydrofuran-3-ylmethyl)amino]sulfonyl}benzamide

理论计算性质

JChem

• Acid pKa: 9.882727
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.048280388
• LogD (pH = 7.4): 0.047112282
• Log P: 0.048377093
• 摩尔折射率: 109.1974 cm^3
• 极化性: 37.68521 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: 0.05
• LOG S: -3.31
• 极化表面积: 102.32 Å^2
• 可自由旋转的化学键: 6