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

• ChemBase编号: 830251
• 分子式: C15H15N5O4S
• 平均质量: 361.3757
• 单一同位素质量: 361.08447499
• SMILES: S(=O)(=O)(NCc1n[nH]cc1)c1cc(C(=O)NCc2nocc2)ccc1
• Canonical SMILES: O=C(c1cccc(c1)S(=O)(=O)NCc1cc[nH]n1)NCc1ccon1
• InChI: InChI=1S/C15H15N5O4S/c21-15(16-9-13-5-7-24-20-13)11-2-1-3-14(8-11)25(22,23)18-10-12-4-6-17-19-12/h1-8,18H,9-10H2,(H,16,21)(H,17,19)
• InChIKey: DYXCNYZFFNTLGK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.864055
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 0.15781465
• LogD (pH = 7.4): 0.15656848
• Log P: 0.15788841
• 摩尔折射率: 90.3979 cm^3
• 极化性: 34.23104 Å^3
• 极化表面积: 129.98 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: 3
• Log P: -0.16
• LOG S: -3.0
• 极化表面积: 129.98 Å^2
• 可自由旋转的化学键: 6