1-{2-[(4-methoxyphenyl)methyl]morpholin-4-yl}-3-(1H-pyrazol-4-yl)propan-1-one

• ChemBase ID: 323689
• Molecular Formular: C18H23N3O3
• Molecular Mass: 329.39352
• Monoisotopic Mass: 329.17394161
• SMILES: N1(C(=O)CCc2c[nH]nc2)CC(OCC1)Cc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)CC1OCCN(C1)C(=O)CCc1c[nH]nc1
• InChI: InChI=1S/C18H23N3O3/c1-23-16-5-2-14(3-6-16)10-17-13-21(8-9-24-17)18(22)7-4-15-11-19-20-12-15/h2-3,5-6,11-12,17H,4,7-10,13H2,1H3,(H,19,20)
• InChIKey: FCRQAYGHYSIRAD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{2-[(4-methoxyphenyl)methyl]morpholin-4-yl}-3-(1H-pyrazol-4-yl)propan-1-one
• IUPAC Traditional name: 1-{2-[(4-methoxyphenyl)methyl]morpholin-4-yl}-3-(1H-pyrazol-4-yl)propan-1-one
• Synonyms: 2-(4-methoxybenzyl)-4-[3-(1H-pyrazol-4-yl)propanoyl]morpholine

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.310016
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.6967431
• LogD (pH = 7.4): 1.6968842
• Log P: 1.696886
• Molar Refractivity: 91.8451 cm^3
• Polarizability: 35.15863 Å^3
• Polar Surface Area: 67.45 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.16
• LOG S: -3.18
• Polar Surface Area: 67.45 Å^2
• Rotatable Bonds: 5