N-{1-[(4-fluorophenyl)methyl]-5-oxopyrrolidin-3-yl}-3,5-dimethyl-1H-pyrazole-4-sulfonamide

• ChemBase编号: 765755
• 分子式: C16H19FN4O3S
• 平均质量: 366.4104632
• 单一同位素质量: 366.11618971
• SMILES: S(=O)(=O)(c1c([nH]nc1C)C)NC1CC(=O)N(C1)Cc1ccc(F)cc1
• Canonical SMILES: Fc1ccc(cc1)CN1CC(CC1=O)NS(=O)(=O)c1c(C)n[nH]c1C
• InChI: InChI=1S/C16H19FN4O3S/c1-10-16(11(2)19-18-10)25(23,24)20-14-7-15(22)21(9-14)8-12-3-5-13(17)6-4-12/h3-6,14,20H,7-9H2,1-2H3,(H,18,19)
• InChIKey: SJQZQFWYXHLAFM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1-[(4-fluorophenyl)methyl]-5-oxopyrrolidin-3-yl}-3,5-dimethyl-1H-pyrazole-4-sulfonamide
• IUPAC传统名: N-{1-[(4-fluorophenyl)methyl]-5-oxopyrrolidin-3-yl}-3,5-dimethyl-1H-pyrazole-4-sulfonamide
• 别名: N-[1-(4-fluorobenzyl)-5-oxo-3-pyrrolidinyl]-3,5-dimethyl-1H-pyrazole-4-sulfonamide

理论计算性质

JChem

• Acid pKa: 9.314977
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.54864854
• LogD (pH = 7.4): 0.54423016
• Log P: 0.5488909
• 摩尔折射率: 91.471 cm^3
• 极化性: 35.016953 Å^3
• 极化表面积: 95.16 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: 5
• 质子供体: 2
• Log P: 2.8
• LOG S: -3.01
• 极化表面积: 95.16 Å^2
• 可自由旋转的化学键: 4