1-[3-({3-[(2R,6S)-2,6-dimethylmorpholine-4-carbonyl]-1H-pyrazol-5-yl}methoxy)phenyl]ethan-1-one

• ChemBase ID: 669555
• Molecular Formular: C19H23N3O4
• Molecular Mass: 357.40362
• Monoisotopic Mass: 357.16885623
• SMILES: c1(C(=O)N2C[C@@H](O[C@@H](C2)C)C)n[nH]c(c1)COc1cc(C(=O)C)ccc1
• Canonical SMILES: C[C@@H]1O[C@H](C)CN(C1)C(=O)c1n[nH]c(c1)COc1cccc(c1)C(=O)C
• InChI: InChI=1S/C19H23N3O4/c1-12-9-22(10-13(2)26-12)19(24)18-8-16(20-21-18)11-25-17-6-4-5-15(7-17)14(3)23/h4-8,12-13H,9-11H2,1-3H3,(H,20,21)/t12-,13+
• InChIKey: JWYFXOJQLMQBKP-BETUJISGSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[3-({3-[(2R,6S)-2,6-dimethylmorpholine-4-carbonyl]-1H-pyrazol-5-yl}methoxy)phenyl]ethan-1-one
• IUPAC Traditional name: 1-[3-({5-[(2R,6S)-2,6-dimethylmorpholine-4-carbonyl]-2H-pyrazol-3-yl}methoxy)phenyl]ethanone
• Synonyms: 1-{3-[(3-{[(2R*,6S*)-2,6-dimethyl-4-morpholinyl]carbonyl}-1H-pyrazol-5-yl)methoxy]phenyl}ethanone

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.078675
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.6203603
• LogD (pH = 7.4): 1.6194857
• Log P: 1.6203727
• Molar Refractivity: 97.5134 cm^3
• Polarizability: 36.870525 Å^3
• Polar Surface Area: 84.52 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.97
• LOG S: -4.39
• Polar Surface Area: 84.52 Å^2
• Rotatable Bonds: 5