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

• ChemBase ID: 372993
• Molecular Formular: C20H31N3O2
• Molecular Mass: 345.47904
• Monoisotopic Mass: 345.24162725
• SMILES: c1([C@H]2O[C@H](C[C@H](C2)NC(=O)C)C2CCCCC2)c(nn(c1)CC=C)C
• Canonical SMILES: C=CCn1nc(c(c1)[C@@H]1C[C@H](NC(=O)C)C[C@@H](O1)C1CCCCC1)C
• InChI: InChI=1S/C20H31N3O2/c1-4-10-23-13-18(14(2)22-23)20-12-17(21-15(3)24)11-19(25-20)16-8-6-5-7-9-16/h4,13,16-17,19-20H,1,5-12H2,2-3H3,(H,21,24)/t17-,19-,20+/m1/s1
• InChIKey: IDJNCPMPYVBZIP-RLLQIKCJSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.757703
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.4028637
• LogD (pH = 7.4): 2.4033384
• Log P: 2.4033444
• Molar Refractivity: 110.1937 cm^3
• Polarizability: 38.557205 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: 1.77
• LOG S: -3.23
• Polar Surface Area: 56.15 Å^2
• Rotatable Bonds: 5