(2S)-1-{[3-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}pyrrolidine-2-carboxamide

• ChemBase编号: 785466
• 分子式: C15H17FN4O
• 平均质量: 288.3200832
• 单一同位素质量: 288.1386394
• SMILES: c1(c(n[nH]c1)c1ccc(cc1)F)CN1[C@H](C(=O)N)CCC1
• Canonical SMILES: NC(=O)[C@@H]1CCCN1Cc1c[nH]nc1c1ccc(cc1)F
• InChI: InChI=1S/C15H17FN4O/c16-12-5-3-10(4-6-12)14-11(8-18-19-14)9-20-7-1-2-13(20)15(17)21/h3-6,8,13H,1-2,7,9H2,(H2,17,21)(H,18,19)/t13-/m0/s1
• InChIKey: IXUNMXVNAYMXFU-ZDUSSCGKSA-N

名称和登记号

名称

• IUPAC标准名: (2S)-1-{[3-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}pyrrolidine-2-carboxamide
• IUPAC传统名: (2S)-1-{[3-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}pyrrolidine-2-carboxamide
• 别名: (2S)-1-{[3-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}pyrrolidine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 14.460938
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.29483575
• LogD (pH = 7.4): 1.3369561
• Log P: 1.6833986
• 摩尔折射率: 78.4618 cm^3
• 极化性: 30.784351 Å^3
• 极化表面积: 75.01 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: 3
• 质子供体: 2
• Log P: 1.53
• LOG S: -2.61
• 极化表面积: 75.01 Å^2
• 可自由旋转的化学键: 4