(2S)-2-(methoxymethyl)-N-[3-(1H-pyrazol-5-yl)phenyl]pyrrolidine-1-carboxamide

• ChemBase ID: 729783
• Molecular Formular: C16H20N4O2
• Molecular Mass: 300.3556
• Monoisotopic Mass: 300.1586259
• SMILES: C(=O)(N1[C@H](COC)CCC1)Nc1cc(c2[nH]ncc2)ccc1
• Canonical SMILES: COC[C@@H]1CCCN1C(=O)Nc1cccc(c1)c1ccn[nH]1
• InChI: InChI=1S/C16H20N4O2/c1-22-11-14-6-3-9-20(14)16(21)18-13-5-2-4-12(10-13)15-7-8-17-19-15/h2,4-5,7-8,10,14H,3,6,9,11H2,1H3,(H,17,19)(H,18,21)/t14-/m0/s1
• InChIKey: VUKQDJBSTYTZHF-AWEZNQCLSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.9133005
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.6146052
• LogD (pH = 7.4): 1.6147473
• Log P: 1.6147623
• Molar Refractivity: 86.3469 cm^3
• Polarizability: 33.259148 Å^3
• Polar Surface Area: 70.25 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 0.95
• LOG S: -2.2
• Polar Surface Area: 70.25 Å^2
• Rotatable Bonds: 4