3-(cyclohexylsulfamoyl)-N-(2,3-dihydro-1H-inden-2-yl)-5-(1H-pyrazol-3-yl)benzamide

• ChemBase编号: 337779
• 分子式: C25H28N4O3S
• 平均质量: 464.57982
• 单一同位素质量: 464.18821178
• SMILES: S(=O)(=O)(c1cc(C(=O)NC2Cc3c(C2)cccc3)cc(c2n[nH]cc2)c1)NC1CCCCC1
• Canonical SMILES: O=C(c1cc(cc(c1)S(=O)(=O)NC1CCCCC1)c1n[nH]cc1)NC1Cc2c(C1)cccc2
• InChI: InChI=1S/C25H28N4O3S/c30-25(27-22-13-17-6-4-5-7-18(17)14-22)20-12-19(24-10-11-26-28-24)15-23(16-20)33(31,32)29-21-8-2-1-3-9-21/h4-7,10-12,15-16,21-22,29H,1-3,8-9,13-14H2,(H,26,28)(H,27,30)
• InChIKey: KPTKWNHUFYFPMC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(cyclohexylsulfamoyl)-N-(2,3-dihydro-1H-inden-2-yl)-5-(1H-pyrazol-3-yl)benzamide
• IUPAC传统名: 3-(cyclohexylsulfamoyl)-N-(2,3-dihydro-1H-inden-2-yl)-5-(1H-pyrazol-3-yl)benzamide
• 别名: 3-[(cyclohexylamino)sulfonyl]-N-(2,3-dihydro-1H-inden-2-yl)-5-(1H-pyrazol-3-yl)benzamide

理论计算性质

JChem

• Acid pKa: 9.689745
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 4.1264267
• LogD (pH = 7.4): 4.1246185
• Log P: 4.1265893
• 摩尔折射率: 128.9009 cm^3
• 极化性: 50.89463 Å^3
• 极化表面积: 103.95 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 3
• Log P: 4.53
• LOG S: -6.4
• 极化表面积: 103.95 Å^2
• 可自由旋转的化学键: 5