N-cyclobutyl-3-{[4-(1H-pyrazol-1-yl)butan-2-yl]sulfamoyl}benzamide

• ChemBase编号: 644867
• 分子式: C18H24N4O3S
• 平均质量: 376.47316
• 单一同位素质量: 376.15691165
• SMILES: S(=O)(=O)(NC(CCn1nccc1)C)c1cc(C(=O)NC2CCC2)ccc1
• Canonical SMILES: CC(NS(=O)(=O)c1cccc(c1)C(=O)NC1CCC1)CCn1cccn1
• InChI: InChI=1S/C18H24N4O3S/c1-14(9-12-22-11-4-10-19-22)21-26(24,25)17-8-2-5-15(13-17)18(23)20-16-6-3-7-16/h2,4-5,8,10-11,13-14,16,21H,3,6-7,9,12H2,1H3,(H,20,23)
• InChIKey: LDAZVDORDJKLRL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclobutyl-3-{[4-(1H-pyrazol-1-yl)butan-2-yl]sulfamoyl}benzamide
• IUPAC传统名: N-cyclobutyl-3-{[4-(pyrazol-1-yl)butan-2-yl]sulfamoyl}benzamide
• 别名: N-cyclobutyl-3-({[1-methyl-3-(1H-pyrazol-1-yl)propyl]amino}sulfonyl)benzamide

理论计算性质

JChem

• Acid pKa: 9.874375
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.4933654
• LogD (pH = 7.4): 1.4922279
• Log P: 1.4935179
• 摩尔折射率: 111.1765 cm^3
• 极化性: 38.872013 Å^3
• 极化表面积: 93.09 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: 2
• Log P: 1.77
• LOG S: -3.46
• 极化表面积: 93.09 Å^2
• 可自由旋转的化学键: 7