N-[(1-methyl-1H-pyrazol-4-yl)methyl]-3-[(1,2-oxazol-5-ylmethyl)sulfamoyl]benzamide

• ChemBase编号: 757024
• 分子式: C16H17N5O4S
• 平均质量: 375.40228
• 单一同位素质量: 375.10012505
• SMILES: S(=O)(=O)(NCc1oncc1)c1cc(C(=O)NCc2cn(nc2)C)ccc1
• Canonical SMILES: Cn1ncc(c1)CNC(=O)c1cccc(c1)S(=O)(=O)NCc1ccno1
• InChI: InChI=1S/C16H17N5O4S/c1-21-11-12(9-18-21)8-17-16(22)13-3-2-4-15(7-13)26(23,24)20-10-14-5-6-19-25-14/h2-7,9,11,20H,8,10H2,1H3,(H,17,22)
• InChIKey: UQRQLEPIBKZLNZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.862591
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.038524035
• LogD (pH = 7.4): 0.03729715
• Log P: 0.038621828
• 摩尔折射率: 106.5358 cm^3
• 极化性: 35.97877 Å^3
• 极化表面积: 119.12 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: 6
• 质子供体: 2
• Log P: -0.31
• LOG S: -2.98
• 极化表面积: 119.12 Å^2
• 可自由旋转的化学键: 6