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

• ChemBase编号: 641716
• 分子式: C19H28N4O2S
• 平均质量: 376.51622
• 单一同位素质量: 376.19329716
• SMILES: S(=O)(=O)(N[C@H]1[C@@H](CN(C1)Cc1cn(nc1)c1cc(ccc1)C)C(C)C)C
• Canonical SMILES: Cc1cccc(c1)n1ncc(c1)CN1C[C@H]([C@@H](C1)NS(=O)(=O)C)C(C)C
• InChI: InChI=1S/C19H28N4O2S/c1-14(2)18-12-22(13-19(18)21-26(4,24)25)10-16-9-20-23(11-16)17-7-5-6-15(3)8-17/h5-9,11,14,18-19,21H,10,12-13H2,1-4H3/t18-,19+/m0/s1
• InChIKey: DTFKGPQLSQUZEB-RBUKOAKNSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.457966
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.029504588
• LogD (pH = 7.4): 1.7263952
• Log P: 2.1898973
• 摩尔折射率: 105.1308 cm^3
• 极化性: 41.844933 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