N-[(2R,4R,6S)-2-(3,5-difluorophenyl)-6-[1-(prop-2-en-1-yl)-1H-pyrazol-4-yl]oxan-4-yl]acetamide

• ChemBase ID: 344548
• Molecular Formular: C19H21F2N3O2
• Molecular Mass: 361.3857464
• Monoisotopic Mass: 361.16018337
• SMILES: c1([C@H]2O[C@@H](c3cc(cc(c3)F)F)C[C@H](C2)NC(=O)C)cn(nc1)CC=C
• Canonical SMILES: C=CCn1ncc(c1)[C@@H]1C[C@H](NC(=O)C)C[C@@H](O1)c1cc(F)cc(c1)F
• InChI: InChI=1S/C19H21F2N3O2/c1-3-4-24-11-14(10-22-24)19-9-17(23-12(2)25)8-18(26-19)13-5-15(20)7-16(21)6-13/h3,5-7,10-11,17-19H,1,4,8-9H2,2H3,(H,23,25)/t17-,18-,19+/m1/s1
• InChIKey: GPGMLFDNBGHAAP-QRVBRYPASA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(2R,4R,6S)-2-(3,5-difluorophenyl)-6-[1-(prop-2-en-1-yl)-1H-pyrazol-4-yl]oxan-4-yl]acetamide
• IUPAC Traditional name: N-[(2R,4R,6S)-2-(3,5-difluorophenyl)-6-[1-(prop-2-en-1-yl)pyrazol-4-yl]oxan-4-yl]acetamide
• Synonyms: N-[(2S*,4R*,6R*)-2-(1-allyl-1H-pyrazol-4-yl)-6-(3,5-difluorophenyl)tetrahydro-2H-pyran-4-yl]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.151926
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.1675148
• LogD (pH = 7.4): 2.1675673
• Log P: 2.167568
• Molar Refractivity: 104.9026 cm^3
• Polarizability: 35.45891 Å^3
• Polar Surface Area: 56.15 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 0.84
• LOG S: -2.56
• Polar Surface Area: 56.15 Å^2
• Rotatable Bonds: 5