N-{[(2S,4S)-1-[2-(3,5-dimethyl-1-phenyl-1H-pyrazol-4-yl)acetyl]-4-fluoropyrrolidin-2-yl]methyl}acetamide

• ChemBase编号: 568913
• 分子式: C20H25FN4O2
• 平均质量: 372.4365032
• 单一同位素质量: 372.19615428
• SMILES: n1(nc(c(c1C)CC(=O)N1[C@@H](C[C@@H](C1)F)CNC(=O)C)C)c1ccccc1
• Canonical SMILES: F[C@@H]1CN([C@@H](C1)CNC(=O)C)C(=O)Cc1c(C)nn(c1C)c1ccccc1
• InChI: InChI=1S/C20H25FN4O2/c1-13-19(14(2)25(23-13)17-7-5-4-6-8-17)10-20(27)24-12-16(21)9-18(24)11-22-15(3)26/h4-8,16,18H,9-12H2,1-3H3,(H,22,26)/t16-,18-/m0/s1
• InChIKey: WGMHYKNQAUUMBM-WMZOPIPTSA-N

名称和登记号

名称

• IUPAC标准名: N-{[(2S,4S)-1-[2-(3,5-dimethyl-1-phenyl-1H-pyrazol-4-yl)acetyl]-4-fluoropyrrolidin-2-yl]methyl}acetamide
• IUPAC传统名: N-{[(2S,4S)-1-[2-(3,5-dimethyl-1-phenylpyrazol-4-yl)acetyl]-4-fluoropyrrolidin-2-yl]methyl}acetamide
• 别名: N-({(2S,4S)-1-[(3,5-dimethyl-1-phenyl-1H-pyrazol-4-yl)acetyl]-4-fluoropyrrolidin-2-yl}methyl)acetamide

理论计算性质

JChem

• Acid pKa: 15.08945
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.8980733
• LogD (pH = 7.4): 0.89896375
• Log P: 0.89897513
• 摩尔折射率: 101.3147 cm^3
• 极化性: 38.89185 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: 3
• 质子供体: 1
• Log P: 1.16
• LOG S: -2.91
• 极化表面积: 67.23 Å^2
• 可自由旋转的化学键: 5