(3R,4S)-4-{[(5-chloro-3-ethyl-1-methyl-1H-pyrazol-4-yl)methyl](ethyl)amino}oxolan-3-ol

• ChemBase ID: 633725
• Molecular Formular: C13H22ClN3O2
• Molecular Mass: 287.78568
• Monoisotopic Mass: 287.14005464
• SMILES: c1(c(n(nc1CC)C)Cl)CN([C@@H]1[C@@H](O)COC1)CC
• Canonical SMILES: CCN([C@H]1COC[C@@H]1O)Cc1c(CC)nn(c1Cl)C
• InChI: InChI=1S/C13H22ClN3O2/c1-4-10-9(13(14)16(3)15-10)6-17(5-2)11-7-19-8-12(11)18/h11-12,18H,4-8H2,1-3H3/t11-,12-/m0/s1
• InChIKey: RUSTYMOIVMMHHU-RYUDHWBXSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3R,4S)-4-{[(5-chloro-3-ethyl-1-methyl-1H-pyrazol-4-yl)methyl](ethyl)amino}oxolan-3-ol
• IUPAC Traditional name: (3R,4S)-4-{[(5-chloro-3-ethyl-1-methylpyrazol-4-yl)methyl](ethyl)amino}oxolan-3-ol
• Synonyms: (3R*,4S*)-4-[[(5-chloro-3-ethyl-1-methyl-1H-pyrazol-4-yl)methyl](ethyl)amino]tetrahydrofuran-3-ol

CALCULATED PROPERTIES

JChem

• LogD (pH = 7.4): 0.99825865
• Log P: 1.0612036
• Molar Refractivity: 86.9842 cm^3
• Polarizability: 29.444256 Å^3
• Polar Surface Area: 50.52 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• Acid pKa: 13.7438755
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.06401275

供应商提供(Chembridge)

• Log P: 1.55
• LOG S: -1.61
• Polar Surface Area: 50.52 Å^2
• Rotatable Bonds: 5
• H Acceptors: 4
• H Donor: 1