N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-3-{[(1-methyl-1H-pyrazol-4-yl)methyl]sulfamoyl}benzamide

• ChemBase编号: 653081
• 分子式: C16H18N6O4S
• 平均质量: 390.41692
• 单一同位素质量: 390.11102409
• SMILES: S(=O)(=O)(c1cc(C(=O)NCc2nc(on2)C)ccc1)NCc1cn(nc1)C
• Canonical SMILES: Cc1onc(n1)CNC(=O)c1cccc(c1)S(=O)(=O)NCc1cnn(c1)C
• InChI: InChI=1S/C16H18N6O4S/c1-11-20-15(21-26-11)9-17-16(23)13-4-3-5-14(6-13)27(24,25)19-8-12-7-18-22(2)10-12/h3-7,10,19H,8-9H2,1-2H3,(H,17,23)
• InChIKey: XSQFRTSWIUKFRZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-3-{[(1-methyl-1H-pyrazol-4-yl)methyl]sulfamoyl}benzamide
• IUPAC传统名: N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-3-{[(1-methylpyrazol-4-yl)methyl]sulfamoyl}benzamide
• 别名: N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-3-({[(1-methyl-1H-pyrazol-4-yl)methyl]amino}sulfonyl)benzamide

理论计算性质

JChem

• Acid pKa: 9.868777
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.185559
• LogD (pH = 7.4): 0.18430838
• Log P: 0.18565552
• 摩尔折射率: 109.7838 cm^3
• 极化性: 36.908943 Å^3
• 极化表面积: 132.01 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: 7
• 质子供体: 2
• Log P: -0.57
• LOG S: -2.87
• 极化表面积: 132.01 Å^2
• 可自由旋转的化学键: 6