N-[(1,5-dimethyl-1H-indazol-3-yl)methyl]-4-sulfamoylbenzamide

• ChemBase编号: 717919
• 分子式: C17H18N4O3S
• 平均质量: 358.41482
• 单一同位素质量: 358.10996146
• SMILES: S(=O)(=O)(c1ccc(C(=O)NCc2nn(c3c2cc(cc3)C)C)cc1)N
• Canonical SMILES: O=C(c1ccc(cc1)S(=O)(=O)N)NCc1nn(c2c1cc(C)cc2)C
• InChI: InChI=1S/C17H18N4O3S/c1-11-3-8-16-14(9-11)15(20-21(16)2)10-19-17(22)12-4-6-13(7-5-12)25(18,23)24/h3-9H,10H2,1-2H3,(H,19,22)(H2,18,23,24)
• InChIKey: JEPNEHLROHUPSI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1,5-dimethyl-1H-indazol-3-yl)methyl]-4-sulfamoylbenzamide
• IUPAC传统名: N-[(1,5-dimethylindazol-3-yl)methyl]-4-sulfamoylbenzamide
• 别名: 4-(aminosulfonyl)-N-[(1,5-dimethyl-1H-indazol-3-yl)methyl]benzamide

理论计算性质

JChem

• Acid pKa: 9.949048
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.419677
• LogD (pH = 7.4): 1.4186121
• Log P: 1.4196973
• 摩尔折射率: 106.5537 cm^3
• 极化性: 37.704506 Å^3
• 极化表面积: 107.08 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.74
• LOG S: -3.3
• 极化表面积: 107.08 Å^2
• 可自由旋转的化学键: 4