N-cyclopentyl-3-{methyl[2-(1H-pyrazol-1-yl)ethyl]sulfamoyl}benzamide

• ChemBase编号: 748098
• 分子式: C18H24N4O3S
• 平均质量: 376.47316
• 单一同位素质量: 376.15691165
• SMILES: S(=O)(=O)(c1cc(C(=O)NC2CCCC2)ccc1)N(CCn1nccc1)C
• Canonical SMILES: O=C(c1cccc(c1)S(=O)(=O)N(CCn1cccn1)C)NC1CCCC1
• InChI: InChI=1S/C18H24N4O3S/c1-21(12-13-22-11-5-10-19-22)26(24,25)17-9-4-6-15(14-17)18(23)20-16-7-2-3-8-16/h4-6,9-11,14,16H,2-3,7-8,12-13H2,1H3,(H,20,23)
• InChIKey: GRYQSTNNFMNIKW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.113915
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.6850952
• LogD (pH = 7.4): 1.6852261
• Log P: 1.6852279
• 摩尔折射率: 111.39 cm^3
• 极化性: 38.871807 Å^3
• 极化表面积: 84.3 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: 1
• Log P: 2.38
• LOG S: -3.98
• 极化表面积: 84.3 Å^2
• 可自由旋转的化学键: 6