({[(2S,4S)-1-[1-ethyl-3-(propan-2-yl)-1H-pyrazole-5-carbonyl]-4-fluoropyrrolidin-2-yl]methyl}sulfamoyl)dimethylamine

• ChemBase编号: 569230
• 分子式: C16H28FN5O3S
• 平均质量: 389.4886232
• 单一同位素质量: 389.189689
• SMILES: c1(C(=O)N2[C@H](CNS(=O)(=O)N(C)C)C[C@@H](C2)F)n(nc(c1)C(C)C)CC
• Canonical SMILES: CCn1nc(cc1C(=O)N1C[C@H](C[C@H]1CNS(=O)(=O)N(C)C)F)C(C)C
• InChI: InChI=1S/C16H28FN5O3S/c1-6-22-15(8-14(19-22)11(2)3)16(23)21-10-12(17)7-13(21)9-18-26(24,25)20(4)5/h8,11-13,18H,6-7,9-10H2,1-5H3/t12-,13-/m0/s1
• InChIKey: JYXNJLHPDCHAKA-STQMWFEESA-N

名称和登记号

名称

• IUPAC标准名: ({[(2S,4S)-1-[1-ethyl-3-(propan-2-yl)-1H-pyrazole-5-carbonyl]-4-fluoropyrrolidin-2-yl]methyl}sulfamoyl)dimethylamine
• IUPAC传统名: ({[(2S,4S)-1-(2-ethyl-5-isopropylpyrazole-3-carbonyl)-4-fluoropyrrolidin-2-yl]methyl}sulfamoyl)dimethylamine
• 别名: N'-({(2S,4S)-1-[(1-ethyl-3-isopropyl-1H-pyrazol-5-yl)carbonyl]-4-fluoropyrrolidin-2-yl}methyl)-N,N-dimethylsulfamide

理论计算性质

JChem

• Acid pKa: 10.875319
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.06788622
• LogD (pH = 7.4): 0.06782806
• Log P: 0.06795771
• 摩尔折射率: 108.6519 cm^3
• 极化性: 37.860542 Å^3
• 极化表面积: 87.54 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: -1.16
• LOG S: -2.36
• 极化表面积: 87.54 Å^2
• 可自由旋转的化学键: 5