(2S)-2-methoxy-2-phenyl-N-(propan-2-yl)-N-[(trimethyl-1H-pyrazol-4-yl)methyl]acetamide

• ChemBase ID: 777358
• Molecular Formular: C19H27N3O2
• Molecular Mass: 329.43658
• Monoisotopic Mass: 329.21032712
• SMILES: c1(c(n(nc1C)C)C)CN(C(=O)[C@H](c1ccccc1)OC)C(C)C
• Canonical SMILES: CO[C@H](C(=O)N(C(C)C)Cc1c(C)nn(c1C)C)c1ccccc1
• InChI: InChI=1S/C19H27N3O2/c1-13(2)22(12-17-14(3)20-21(5)15(17)4)19(23)18(24-6)16-10-8-7-9-11-16/h7-11,13,18H,12H2,1-6H3/t18-/m0/s1
• InChIKey: UWDMKRMEYHLYJD-SFHVURJKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-methoxy-2-phenyl-N-(propan-2-yl)-N-[(trimethyl-1H-pyrazol-4-yl)methyl]acetamide
• IUPAC Traditional name: (2S)-N-isopropyl-2-methoxy-2-phenyl-N-[(trimethylpyrazol-4-yl)methyl]acetamide
• Synonyms: (2S)-N-isopropyl-2-methoxy-2-phenyl-N-[(1,3,5-trimethyl-1H-pyrazol-4-yl)methyl]acetamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.433948
• LogD (pH = 7.4): 2.4359932
• Log P: 2.4360194
• Molar Refractivity: 107.4952 cm^3
• Polarizability: 36.795948 Å^3
• Polar Surface Area: 47.36 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.28
• LOG S: -3.55
• Polar Surface Area: 47.36 Å^2
• Rotatable Bonds: 6