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

• ChemBase ID: 410351
• Molecular Formular: C20H23F2N3O2
• Molecular Mass: 375.4123264
• Monoisotopic Mass: 375.17583343
• SMILES: c1(c(n(nc1)C)C1CC1)[C@H]1O[C@@H](c2cc(cc(c2)F)F)C[C@H](C1)NC(=O)C
• Canonical SMILES: CC(=O)N[C@@H]1C[C@@H](O[C@@H](C1)c1cnn(c1C1CC1)C)c1cc(F)cc(c1)F
• InChI: InChI=1S/C20H23F2N3O2/c1-11(26)24-16-8-18(13-5-14(21)7-15(22)6-13)27-19(9-16)17-10-23-25(2)20(17)12-3-4-12/h5-7,10,12,16,18-19H,3-4,8-9H2,1-2H3,(H,24,26)/t16-,18-,19+/m1/s1
• InChIKey: AUZXNNBCFSCORN-QRQLOZEOSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.178289
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.0595086
• LogD (pH = 7.4): 2.0596468
• Log P: 2.0596488
• Molar Refractivity: 108.083 cm^3
• Polarizability: 36.67286 Å^3
• Polar Surface Area: 56.15 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 0.73
• LOG S: -2.56
• Polar Surface Area: 56.15 Å^2
• Rotatable Bonds: 4