(2S)-2-(methoxymethyl)-N-(1-phenyl-1H-pyrazol-5-yl)pyrrolidine-1-carboxamide

• ChemBase ID: 487329
• Molecular Formular: C16H20N4O2
• Molecular Mass: 300.3556
• Monoisotopic Mass: 300.1586259
• SMILES: c1(NC(=O)N2[C@H](COC)CCC2)n(ncc1)c1ccccc1
• Canonical SMILES: COC[C@@H]1CCCN1C(=O)Nc1ccnn1c1ccccc1
• InChI: InChI=1S/C16H20N4O2/c1-22-12-14-8-5-11-19(14)16(21)18-15-9-10-17-20(15)13-6-3-2-4-7-13/h2-4,6-7,9-10,14H,5,8,11-12H2,1H3,(H,18,21)/t14-/m0/s1
• InChIKey: BALDVWQKCBLKCY-AWEZNQCLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-(methoxymethyl)-N-(1-phenyl-1H-pyrazol-5-yl)pyrrolidine-1-carboxamide
• IUPAC Traditional name: (2S)-2-(methoxymethyl)-N-(2-phenylpyrazol-3-yl)pyrrolidine-1-carboxamide
• Synonyms: (2S)-2-(methoxymethyl)-N-(1-phenyl-1H-pyrazol-5-yl)pyrrolidine-1-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.910342
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.9184324
• LogD (pH = 7.4): 1.9184597
• Log P: 1.9184613
• Molar Refractivity: 85.2608 cm^3
• Polarizability: 32.592503 Å^3
• Polar Surface Area: 59.39 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.51
• LOG S: -2.68
• Polar Surface Area: 59.39 Å^2
• Rotatable Bonds: 4