1-(dimethylsulfamoyl)-N-[3-(1H-pyrazol-1-yl)phenyl]pyrrolidine-2-carboxamide

• ChemBase编号: 613224
• 分子式: C16H21N5O3S
• 平均质量: 363.43464
• 单一同位素质量: 363.13651056
• SMILES: S(=O)(=O)(N1C(C(=O)Nc2cc(n3nccc3)ccc2)CCC1)N(C)C
• Canonical SMILES: O=C(C1CCCN1S(=O)(=O)N(C)C)Nc1cccc(c1)n1cccn1
• InChI: InChI=1S/C16H21N5O3S/c1-19(2)25(23,24)21-11-4-8-15(21)16(22)18-13-6-3-7-14(12-13)20-10-5-9-17-20/h3,5-7,9-10,12,15H,4,8,11H2,1-2H3,(H,18,22)
• InChIKey: BVUOKFVYHQYMOS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(dimethylsulfamoyl)-N-[3-(1H-pyrazol-1-yl)phenyl]pyrrolidine-2-carboxamide
• IUPAC传统名: 1-(dimethylsulfamoyl)-N-[3-(pyrazol-1-yl)phenyl]pyrrolidine-2-carboxamide
• 别名: 1-[(dimethylamino)sulfonyl]-N-[3-(1H-pyrazol-1-yl)phenyl]prolinamide

理论计算性质

JChem

• Acid pKa: 12.967645
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.5191995
• LogD (pH = 7.4): 0.51925594
• Log P: 0.5192578
• 摩尔折射率: 96.4383 cm^3
• 极化性: 37.6254 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: 7
• 质子供体: 1
• Log P: 1.78
• LOG S: -4.86
• 极化表面积: 87.54 Å^2
• 可自由旋转的化学键: 3