N-{[(2S,4S)-4-fluoro-1-{pyrazolo[1,5-a]pyridine-3-carbonyl}pyrrolidin-2-yl]methyl}ethane-1-sulfonamide

• ChemBase编号: 738017
• 分子式: C15H19FN4O3S
• 平均质量: 354.3997632
• 单一同位素质量: 354.11618971
• SMILES: c1(C(=O)N2[C@@H](C[C@@H](C2)F)CNS(=O)(=O)CC)c2n(nc1)cccc2
• Canonical SMILES: CCS(=O)(=O)NC[C@@H]1C[C@@H](CN1C(=O)c1cnn2c1cccc2)F
• InChI: InChI=1S/C15H19FN4O3S/c1-2-24(22,23)18-8-12-7-11(16)10-19(12)15(21)13-9-17-20-6-4-3-5-14(13)20/h3-6,9,11-12,18H,2,7-8,10H2,1H3/t11-,12-/m0/s1
• InChIKey: GBSMSDMZYRUGQD-RYUDHWBXSA-N

名称和登记号

名称

• IUPAC标准名: N-{[(2S,4S)-4-fluoro-1-{pyrazolo[1,5-a]pyridine-3-carbonyl}pyrrolidin-2-yl]methyl}ethane-1-sulfonamide
• IUPAC传统名: N-{[(2S,4S)-4-fluoro-1-{pyrazolo[1,5-a]pyridine-3-carbonyl}pyrrolidin-2-yl]methyl}ethanesulfonamide
• 别名: N-{[(2S,4S)-4-fluoro-1-(pyrazolo[1,5-a]pyridin-3-ylcarbonyl)pyrrolidin-2-yl]methyl}ethanesulfonamide

理论计算性质

JChem

• Acid pKa: 10.769741
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.03602024
• LogD (pH = 7.4): 0.03586857
• Log P: 0.036032896
• 摩尔折射率: 97.5537 cm^3
• 极化性: 34.06945 Å^3
• 极化表面积: 83.78 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: 4
• 质子供体: 1
• Log P: -0.57
• LOG S: -2.61
• 极化表面积: 83.78 Å^2
• 可自由旋转的化学键: 4