5-[(2S)-2-(methoxymethyl)pyrrolidine-1-carbonyl]-1-methyl-3-(2-methylpropyl)-1H-pyrazole

• ChemBase ID: 579214
• Molecular Formular: C15H25N3O2
• Molecular Mass: 279.3779
• Monoisotopic Mass: 279.19467706
• SMILES: c1(C(=O)N2[C@H](COC)CCC2)n(nc(c1)CC(C)C)C
• Canonical SMILES: COC[C@@H]1CCCN1C(=O)c1cc(nn1C)CC(C)C
• InChI: InChI=1S/C15H25N3O2/c1-11(2)8-12-9-14(17(3)16-12)15(19)18-7-5-6-13(18)10-20-4/h9,11,13H,5-8,10H2,1-4H3/t13-/m0/s1
• InChIKey: OIKUCYMSWUWKTF-ZDUSSCGKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[(2S)-2-(methoxymethyl)pyrrolidine-1-carbonyl]-1-methyl-3-(2-methylpropyl)-1H-pyrazole
• IUPAC Traditional name: 5-[(2S)-2-(methoxymethyl)pyrrolidine-1-carbonyl]-1-methyl-3-(2-methylpropyl)pyrazole
• Synonyms: 3-isobutyl-5-{[(2S)-2-(methoxymethyl)-1-pyrrolidinyl]carbonyl}-1-methyl-1H-pyrazole

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.6010983
• LogD (pH = 7.4): 1.6011811
• Log P: 1.6011822
• Molar Refractivity: 90.3334 cm^3
• Polarizability: 30.048834 Å^3
• Polar Surface Area: 47.36 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 0.09
• LOG S: -2.62
• Polar Surface Area: 47.36 Å^2
• Rotatable Bonds: 5