N-[2-(4-sulfamoylphenyl)ethyl]-3-(4,5,6,7-tetrahydro-1H-indazol-3-yl)propanamide

• ChemBase编号: 384441
• 分子式: C18H24N4O3S
• 平均质量: 376.47316
• 单一同位素质量: 376.15691165
• SMILES: S(=O)(=O)(c1ccc(cc1)CCNC(=O)CCc1n[nH]c2c1CCCC2)N
• Canonical SMILES: O=C(CCc1n[nH]c2c1CCCC2)NCCc1ccc(cc1)S(=O)(=O)N
• InChI: InChI=1S/C18H24N4O3S/c19-26(24,25)14-7-5-13(6-8-14)11-12-20-18(23)10-9-17-15-3-1-2-4-16(15)21-22-17/h5-8H,1-4,9-12H2,(H,20,23)(H,21,22)(H2,19,24,25)
• InChIKey: BLEGFPSPRGRABU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(4-sulfamoylphenyl)ethyl]-3-(4,5,6,7-tetrahydro-1H-indazol-3-yl)propanamide
• IUPAC传统名: N-[2-(4-sulfamoylphenyl)ethyl]-3-(4,5,6,7-tetrahydro-1H-indazol-3-yl)propanamide
• 别名: N-{2-[4-(aminosulfonyl)phenyl]ethyl}-3-(4,5,6,7-tetrahydro-1H-indazol-3-yl)propanamide

理论计算性质

JChem

• Acid pKa: 10.223804
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 1.4857076
• LogD (pH = 7.4): 1.4853299
• Log P: 1.4859091
• 摩尔折射率: 100.9883 cm^3
• 极化性: 38.928467 Å^3
• 极化表面积: 117.94 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: 1.14
• LOG S: -2.92
• 极化表面积: 117.94 Å^2
• 可自由旋转的化学键: 7