(2S,4R)-N-{[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}-4-hydroxy-N-methylpyrrolidine-2-carboxamide

• ChemBase编号: 632612
• 分子式: C16H19FN4O2
• 平均质量: 318.3460632
• 单一同位素质量: 318.14920409
• SMILES: c1(c([nH]nc1)c1ccc(cc1)F)CN(C(=O)[C@H]1NC[C@@H](C1)O)C
• Canonical SMILES: O[C@H]1CN[C@@H](C1)C(=O)N(Cc1cn[nH]c1c1ccc(cc1)F)C
• InChI: InChI=1S/C16H19FN4O2/c1-21(16(23)14-6-13(22)8-18-14)9-11-7-19-20-15(11)10-2-4-12(17)5-3-10/h2-5,7,13-14,18,22H,6,8-9H2,1H3,(H,19,20)/t13-,14+/m1/s1
• InChIKey: HILNZLSJTRHTIV-KGLIPLIRSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4R)-N-{[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}-4-hydroxy-N-methylpyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4R)-N-{[3-(4-fluorophenyl)-2H-pyrazol-4-yl]methyl}-4-hydroxy-N-methylpyrrolidine-2-carboxamide
• 别名: (2S,4R)-N-{[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}-4-hydroxy-N-methylpyrrolidine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 11.589086
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -2.961991
• LogD (pH = 7.4): -1.6003817
• Log P: 0.13415603
• 摩尔折射率: 84.5279 cm^3
• 极化性: 33.251472 Å^3
• 极化表面积: 81.25 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: 3
• Log P: 0.32
• LOG S: -3.11
• 极化表面积: 81.25 Å^2
• 可自由旋转的化学键: 4