3-(3,5-dimethyl-1H-pyrazol-1-yl)-N-[(1R,2S)-2-(methoxymethyl)cyclopentyl]propanamide

• ChemBase ID: 376241
• Molecular Formular: C15H25N3O2
• Molecular Mass: 279.3779
• Monoisotopic Mass: 279.19467706
• SMILES: n1(nc(cc1C)C)CCC(=O)N[C@H]1[C@@H](COC)CCC1
• Canonical SMILES: COC[C@H]1CCC[C@H]1NC(=O)CCn1nc(cc1C)C
• InChI: InChI=1S/C15H25N3O2/c1-11-9-12(2)18(17-11)8-7-15(19)16-14-6-4-5-13(14)10-20-3/h9,13-14H,4-8,10H2,1-3H3,(H,16,19)/t13-,14-/m1/s1
• InChIKey: IMPQBHWPYZVCAV-ZIAGYGMSSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(3,5-dimethyl-1H-pyrazol-1-yl)-N-[(1R,2S)-2-(methoxymethyl)cyclopentyl]propanamide
• IUPAC Traditional name: 3-(3,5-dimethylpyrazol-1-yl)-N-[(1R,2S)-2-(methoxymethyl)cyclopentyl]propanamide
• Synonyms: 3-(3,5-dimethyl-1H-pyrazol-1-yl)-N-[(1R*,2S*)-2-(methoxymethyl)cyclopentyl]propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.641636
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.8284152
• LogD (pH = 7.4): 0.8314079
• Log P: 0.8314462
• Molar Refractivity: 89.6714 cm^3
• Polarizability: 30.256313 Å^3
• Polar Surface Area: 56.15 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.52
• LOG S: -3.86
• Polar Surface Area: 56.15 Å^2
• Rotatable Bonds: 5