N-[(3S,4R)-1-[(3-methyl-1-phenyl-1H-pyrazol-4-yl)methyl]-4-(propan-2-yl)pyrrolidin-3-yl]methanesulfonamide

• ChemBase编号: 838852
• 分子式: C19H28N4O2S
• 平均质量: 376.51622
• 单一同位素质量: 376.19329716
• SMILES: c1(cn(nc1C)c1ccccc1)CN1C[C@H]([C@@H](C1)C(C)C)NS(=O)(=O)C
• Canonical SMILES: CC([C@@H]1CN(C[C@H]1NS(=O)(=O)C)Cc1cn(nc1C)c1ccccc1)C
• InChI: InChI=1S/C19H28N4O2S/c1-14(2)18-12-22(13-19(18)21-26(4,24)25)10-16-11-23(20-15(16)3)17-8-6-5-7-9-17/h5-9,11,14,18-19,21H,10,12-13H2,1-4H3/t18-,19+/m0/s1
• InChIKey: PDZBMCMCVPCJDG-RBUKOAKNSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3S,4R)-1-[(3-methyl-1-phenyl-1H-pyrazol-4-yl)methyl]-4-(propan-2-yl)pyrrolidin-3-yl]methanesulfonamide
• IUPAC传统名: N-[(3S,4R)-4-isopropyl-1-[(3-methyl-1-phenylpyrazol-4-yl)methyl]pyrrolidin-3-yl]methanesulfonamide
• 别名: N-{(3S*,4R*)-4-isopropyl-1-[(3-methyl-1-phenyl-1H-pyrazol-4-yl)methyl]pyrrolidin-3-yl}methanesulfonamide

理论计算性质

JChem

• Acid pKa: 10.461558
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.54229164
• LogD (pH = 7.4): 1.2017434
• Log P: 1.8078461
• 摩尔折射率: 104.6811 cm^3
• 极化性: 41.84258 Å^3
• 极化表面积: 67.23 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: 2.47
• LOG S: -3.05
• 极化表面积: 67.23 Å^2
• 可自由旋转的化学键: 5