1-(dimethylsulfamoyl)-N-[3-(1H-pyrazol-1-yl)phenyl]piperidine-3-carboxamide

• ChemBase编号: 609471
• 分子式: C17H23N5O3S
• 平均质量: 377.46122
• 单一同位素质量: 377.15216062
• SMILES: S(=O)(=O)(N1CC(C(=O)Nc2cc(n3nccc3)ccc2)CCC1)N(C)C
• Canonical SMILES: O=C(C1CCCN(C1)S(=O)(=O)N(C)C)Nc1cccc(c1)n1cccn1
• InChI: InChI=1S/C17H23N5O3S/c1-20(2)26(24,25)21-10-4-6-14(13-21)17(23)19-15-7-3-8-16(12-15)22-11-5-9-18-22/h3,5,7-9,11-12,14H,4,6,10,13H2,1-2H3,(H,19,23)
• InChIKey: LPEGXFPDSORECE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(dimethylsulfamoyl)-N-[3-(1H-pyrazol-1-yl)phenyl]piperidine-3-carboxamide
• IUPAC传统名: 1-(dimethylsulfamoyl)-N-[3-(pyrazol-1-yl)phenyl]piperidine-3-carboxamide
• 别名: 1-[(dimethylamino)sulfonyl]-N-[3-(1H-pyrazol-1-yl)phenyl]piperidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 13.75514
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.6524805
• LogD (pH = 7.4): 0.65253794
• Log P: 0.65253884
• 摩尔折射率: 101.2953 cm^3
• 极化性: 39.46158 Å^3
• 极化表面积: 87.54 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: -0.14
• LOG S: -3.14
• 极化表面积: 87.54 Å^2
• 可自由旋转的化学键: 3