4-(3-methyl-1H-pyrazole-4-carbonyl)-2-(3-phenylpropyl)morpholine

• ChemBase ID: 676827
• Molecular Formular: C18H23N3O2
• Molecular Mass: 313.39412
• Monoisotopic Mass: 313.17902699
• SMILES: c1(C(=O)N2CC(OCC2)CCCc2ccccc2)c(n[nH]c1)C
• Canonical SMILES: O=C(c1c[nH]nc1C)N1CCOC(C1)CCCc1ccccc1
• InChI: InChI=1S/C18H23N3O2/c1-14-17(12-19-20-14)18(22)21-10-11-23-16(13-21)9-5-8-15-6-3-2-4-7-15/h2-4,6-7,12,16H,5,8-11,13H2,1H3,(H,19,20)
• InChIKey: DWIVNWWRKRRCQD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(3-methyl-1H-pyrazole-4-carbonyl)-2-(3-phenylpropyl)morpholine
• IUPAC Traditional name: 4-(3-methyl-1H-pyrazole-4-carbonyl)-2-(3-phenylpropyl)morpholine
• Synonyms: 4-[(3-methyl-1H-pyrazol-4-yl)carbonyl]-2-(3-phenylpropyl)morpholine

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.708762
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.4501293
• LogD (pH = 7.4): 2.450307
• Log P: 2.4503307
• Molar Refractivity: 90.523 cm^3
• Polarizability: 34.110256 Å^3
• Polar Surface Area: 58.22 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: 2.77
• LOG S: -4.35
• Polar Surface Area: 58.22 Å^2
• Rotatable Bonds: 5