N-cyclopentyl-3-{[(1-ethyl-1H-imidazol-5-yl)methyl]sulfamoyl}benzamide

• ChemBase编号: 830505
• 分子式: C18H24N4O3S
• 平均质量: 376.47316
• 单一同位素质量: 376.15691165
• SMILES: S(=O)(=O)(NCc1n(cnc1)CC)c1cc(C(=O)NC2CCCC2)ccc1
• Canonical SMILES: CCn1cncc1CNS(=O)(=O)c1cccc(c1)C(=O)NC1CCCC1
• InChI: InChI=1S/C18H24N4O3S/c1-2-22-13-19-11-16(22)12-20-26(24,25)17-9-5-6-14(10-17)18(23)21-15-7-3-4-8-15/h5-6,9-11,13,15,20H,2-4,7-8,12H2,1H3,(H,21,23)
• InChIKey: GRBFHYRGTMTBSX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopentyl-3-{[(1-ethyl-1H-imidazol-5-yl)methyl]sulfamoyl}benzamide
• IUPAC传统名: N-cyclopentyl-3-{[(3-ethylimidazol-4-yl)methyl]sulfamoyl}benzamide
• 别名: N-cyclopentyl-3-({[(1-ethyl-1H-imidazol-5-yl)methyl]amino}sulfonyl)benzamide

理论计算性质

JChem

• Acid pKa: 9.86536
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.8640527
• LogD (pH = 7.4): 1.3049121
• Log P: 1.3384591
• 摩尔折射率: 100.5911 cm^3
• 极化性: 38.796738 Å^3
• 极化表面积: 93.09 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: 2
• Log P: 1.39
• LOG S: -3.13
• 极化表面积: 93.09 Å^2
• 可自由旋转的化学键: 6