N-{1-[1-(dimethylsulfamoyl)piperidin-4-yl]-1H-pyrazol-5-yl}-2-phenylacetamide

• ChemBase编号: 852966
• 分子式: C18H25N5O3S
• 平均质量: 391.4878
• 单一同位素质量: 391.16781069
• SMILES: S(=O)(=O)(N1CCC(n2c(NC(=O)Cc3ccccc3)ccn2)CC1)N(C)C
• Canonical SMILES: O=C(Nc1ccnn1C1CCN(CC1)S(=O)(=O)N(C)C)Cc1ccccc1
• InChI: InChI=1S/C18H25N5O3S/c1-21(2)27(25,26)22-12-9-16(10-13-22)23-17(8-11-19-23)20-18(24)14-15-6-4-3-5-7-15/h3-8,11,16H,9-10,12-14H2,1-2H3,(H,20,24)
• InChIKey: AKTKZYDPTQJGPK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1-[1-(dimethylsulfamoyl)piperidin-4-yl]-1H-pyrazol-5-yl}-2-phenylacetamide
• IUPAC传统名: N-{2-[1-(dimethylsulfamoyl)piperidin-4-yl]pyrazol-3-yl}-2-phenylacetamide
• 别名: N-(1-{1-[(dimethylamino)sulfonyl]-4-piperidinyl}-1H-pyrazol-5-yl)-2-phenylacetamide

理论计算性质

JChem

• Acid pKa: 13.409958
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.30240873
• LogD (pH = 7.4): 0.30248272
• Log P: 0.30248407
• 摩尔折射率: 115.691 cm^3
• 极化性: 40.640354 Å^3
• 极化表面积: 87.54 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 0.18
• LOG S: -5.82
• 极化表面积: 87.54 Å^2
• 可自由旋转的化学键: 4