N-[(2S,4R,6R)-2-[1-(3-methylphenyl)-1H-pyrazol-4-yl]-6-(propan-2-yl)oxan-4-yl]acetamide

• ChemBase ID: 389945
• Molecular Formular: C20H27N3O2
• Molecular Mass: 341.44728
• Monoisotopic Mass: 341.21032712
• SMILES: c1(cn(nc1)c1cc(ccc1)C)[C@H]1O[C@H](C[C@H](C1)NC(=O)C)C(C)C
• Canonical SMILES: CC(=O)N[C@@H]1C[C@@H](O[C@@H](C1)c1cnn(c1)c1cccc(c1)C)C(C)C
• InChI: InChI=1S/C20H27N3O2/c1-13(2)19-9-17(22-15(4)24)10-20(25-19)16-11-21-23(12-16)18-7-5-6-14(3)8-18/h5-8,11-13,17,19-20H,9-10H2,1-4H3,(H,22,24)/t17-,19-,20+/m1/s1
• InChIKey: VKZHIVJFMPHMSO-RLLQIKCJSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(2S,4R,6R)-2-[1-(3-methylphenyl)-1H-pyrazol-4-yl]-6-(propan-2-yl)oxan-4-yl]acetamide
• IUPAC Traditional name: N-[(2R,4R,6S)-2-isopropyl-6-[1-(3-methylphenyl)pyrazol-4-yl]oxan-4-yl]acetamide
• Synonyms: N-{(2R*,4R*,6S*)-2-isopropyl-6-[1-(3-methylphenyl)-1H-pyrazol-4-yl]tetrahydro-2H-pyran-4-yl}acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.586727
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.8420997
• LogD (pH = 7.4): 2.8421237
• Log P: 2.8421242
• Molar Refractivity: 98.9382 cm^3
• Polarizability: 38.75268 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: 2.11
• LOG S: -3.49
• Polar Surface Area: 56.15 Å^2
• Rotatable Bonds: 4