3-{[1-(3-methyl-1H-pyrazol-5-yl)propan-2-yl]sulfamoyl}-N-(2-methylpropyl)benzamide

• ChemBase编号: 757443
• 分子式: C18H26N4O3S
• 平均质量: 378.48904
• 单一同位素质量: 378.17256171
• SMILES: S(=O)(=O)(NC(Cc1[nH]nc(c1)C)C)c1cc(C(=O)NCC(C)C)ccc1
• Canonical SMILES: CC(CNC(=O)c1cccc(c1)S(=O)(=O)NC(Cc1[nH]nc(c1)C)C)C
• InChI: InChI=1S/C18H26N4O3S/c1-12(2)11-19-18(23)15-6-5-7-17(10-15)26(24,25)22-14(4)9-16-8-13(3)20-21-16/h5-8,10,12,14,22H,9,11H2,1-4H3,(H,19,23)(H,20,21)
• InChIKey: ZGJWSWYAFJSSJL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[1-(3-methyl-1H-pyrazol-5-yl)propan-2-yl]sulfamoyl}-N-(2-methylpropyl)benzamide
• IUPAC传统名: 3-{[1-(5-methyl-2H-pyrazol-3-yl)propan-2-yl]sulfamoyl}-N-(2-methylpropyl)benzamide
• 别名: N-isobutyl-3-({[1-methyl-2-(3-methyl-1H-pyrazol-5-yl)ethyl]amino}sulfonyl)benzamide

理论计算性质

JChem

• Acid pKa: 9.873658
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 1.6767939
• LogD (pH = 7.4): 1.6768283
• Log P: 1.6781354
• 摩尔折射率: 102.8851 cm^3
• 极化性: 39.51223 Å^3
• 极化表面积: 103.95 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: 4
• 质子供体: 3
• Log P: 2.52
• LOG S: -4.11
• 极化表面积: 103.95 Å^2
• 可自由旋转的化学键: 7