3-({[1-(hydroxymethyl)cyclopropyl]methyl}sulfamoyl)-N-[(1-methyl-1H-pyrazol-4-yl)methyl]benzamide

• ChemBase编号: 462822
• 分子式: C17H22N4O4S
• 平均质量: 378.44598
• 单一同位素质量: 378.1361762
• SMILES: S(=O)(=O)(c1cc(C(=O)NCc2cn(nc2)C)ccc1)NCC1(CC1)CO
• Canonical SMILES: OCC1(CC1)CNS(=O)(=O)c1cccc(c1)C(=O)NCc1cnn(c1)C
• InChI: InChI=1S/C17H22N4O4S/c1-21-10-13(9-19-21)8-18-16(23)14-3-2-4-15(7-14)26(24,25)20-11-17(12-22)5-6-17/h2-4,7,9-10,20,22H,5-6,8,11-12H2,1H3,(H,18,23)
• InChIKey: MXTDBRZWRCRAJZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.881853
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -0.09268758
• LogD (pH = 7.4): -0.0938582
• Log P: -0.092590846
• 摩尔折射率: 108.7185 cm^3
• 极化性: 37.615788 Å^3
• 极化表面积: 113.32 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 3
• Log P: -0.22
• LOG S: -3.08
• 极化表面积: 113.32 Å^2
• 可自由旋转的化学键: 7