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

• ChemBase ID: 330739
• Molecular Formular: C22H31N3O2
• Molecular Mass: 369.50044
• Monoisotopic Mass: 369.24162725
• SMILES: c1(c(n(nc1)CCC)C)[C@H]1O[C@H](C[C@H](C1)NC(=O)C)CCc1ccccc1
• Canonical SMILES: CCCn1ncc(c1C)[C@H]1O[C@@H](CCc2ccccc2)C[C@H](C1)NC(=O)C
• InChI: InChI=1S/C22H31N3O2/c1-4-12-25-16(2)21(15-23-25)22-14-19(24-17(3)26)13-20(27-22)11-10-18-8-6-5-7-9-18/h5-9,15,19-20,22H,4,10-14H2,1-3H3,(H,24,26)/t19-,20+,22+/m1/s1
• InChIKey: DBDYWXPCDLQNPV-URVUXULASA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.797484
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.9628596
• LogD (pH = 7.4): 2.9630337
• Log P: 2.9630358
• Molar Refractivity: 119.0854 cm^3
• Polarizability: 41.600952 Å^3
• Polar Surface Area: 56.15 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.97
• LOG S: -3.58
• Polar Surface Area: 56.15 Å^2
• Rotatable Bonds: 7