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

• ChemBase编号: 356841
• 分子式: C13H13F3N4O3S
• 平均质量: 362.3275296
• 单一同位素质量: 362.06604596
• SMILES: S(=O)(=O)(NCc1n[nH]cc1)c1cc(C(=O)NCC(F)(F)F)ccc1
• Canonical SMILES: O=C(c1cccc(c1)S(=O)(=O)NCc1n[nH]cc1)NCC(F)(F)F
• InChI: InChI=1S/C13H13F3N4O3S/c14-13(15,16)8-17-12(21)9-2-1-3-11(6-9)24(22,23)19-7-10-4-5-18-20-10/h1-6,19H,7-8H2,(H,17,21)(H,18,20)
• InChIKey: WBPCMPDBUGOETC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.863998
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 0.9424206
• LogD (pH = 7.4): 0.94117415
• Log P: 0.9424943
• 摩尔折射率: 80.3156 cm^3
• 极化性: 29.939907 Å^3
• 极化表面积: 103.95 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: 4
• 质子供体: 3
• Log P: 1.19
• LOG S: -2.86
• 极化表面积: 103.95 Å^2
• 可自由旋转的化学键: 6