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

• ChemBase ID: 511679
• Molecular Formular: C21H29N3O2
• Molecular Mass: 355.47386
• Monoisotopic Mass: 355.22597718
• SMILES: c1(c(n(nc1)CCC)C)[C@H]1O[C@H](C[C@@H](NC(=O)c2ccccc2)C1)CC
• Canonical SMILES: CCCn1ncc(c1C)[C@@H]1C[C@@H](C[C@@H](O1)CC)NC(=O)c1ccccc1
• InChI: InChI=1S/C21H29N3O2/c1-4-11-24-15(3)19(14-22-24)20-13-17(12-18(5-2)26-20)23-21(25)16-9-7-6-8-10-16/h6-10,14,17-18,20H,4-5,11-13H2,1-3H3,(H,23,25)/t17-,18+,20+/m1/s1
• InChIKey: MUWCYGPPTMHNGA-HBFSDRIKSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.095433
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.2386613
• LogD (pH = 7.4): 3.2388353
• Log P: 3.2388377
• Molar Refractivity: 115.0599 cm^3
• Polarizability: 39.616875 Å^3
• Polar Surface Area: 56.15 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.49
• LOG S: -3.92
• Polar Surface Area: 56.15 Å^2
• Rotatable Bonds: 6