1-[(3S)-3-ethylmorpholin-4-yl]-4-(1H-pyrazol-1-yl)butan-1-one

• ChemBase ID: 856744
• Molecular Formular: C13H21N3O2
• Molecular Mass: 251.32474
• Monoisotopic Mass: 251.16337693
• SMILES: N1(C(=O)CCCn2nccc2)[C@H](COCC1)CC
• Canonical SMILES: CC[C@H]1COCCN1C(=O)CCCn1cccn1
• InChI: InChI=1S/C13H21N3O2/c1-2-12-11-18-10-9-16(12)13(17)5-3-7-15-8-4-6-14-15/h4,6,8,12H,2-3,5,7,9-11H2,1H3/t12-/m0/s1
• InChIKey: WAMAKZGDLYLUAH-LBPRGKRZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(3S)-3-ethylmorpholin-4-yl]-4-(1H-pyrazol-1-yl)butan-1-one
• IUPAC Traditional name: 1-[(3S)-3-ethylmorpholin-4-yl]-4-(pyrazol-1-yl)butan-1-one
• Synonyms: (3S)-3-ethyl-4-[4-(1H-pyrazol-1-yl)butanoyl]morpholine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.76563317
• LogD (pH = 7.4): 0.7657679
• Log P: 0.7657696
• Molar Refractivity: 80.1333 cm^3
• Polarizability: 26.738573 Å^3
• Polar Surface Area: 47.36 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 1.17
• LOG S: -2.03
• Polar Surface Area: 47.36 Å^2
• Rotatable Bonds: 5