4-[3-(3-methoxyphenyl)-1H-pyrazole-4-carbonyl]-2-(2-phenylethyl)morpholine

• ChemBase ID: 331411
• Molecular Formular: C23H25N3O3
• Molecular Mass: 391.4629
• Monoisotopic Mass: 391.18959168
• SMILES: c1(C(=O)N2CC(OCC2)CCc2ccccc2)c(n[nH]c1)c1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)c1n[nH]cc1C(=O)N1CCOC(C1)CCc1ccccc1
• InChI: InChI=1S/C23H25N3O3/c1-28-19-9-5-8-18(14-19)22-21(15-24-25-22)23(27)26-12-13-29-20(16-26)11-10-17-6-3-2-4-7-17/h2-9,14-15,20H,10-13,16H2,1H3,(H,24,25)
• InChIKey: YURQDFPSFZUUBW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[3-(3-methoxyphenyl)-1H-pyrazole-4-carbonyl]-2-(2-phenylethyl)morpholine
• IUPAC Traditional name: 4-[3-(3-methoxyphenyl)-1H-pyrazole-4-carbonyl]-2-(2-phenylethyl)morpholine
• Synonyms: 4-{[3-(3-methoxyphenyl)-1H-pyrazol-4-yl]carbonyl}-2-(2-phenylethyl)morpholine

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.596977
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.7497692
• LogD (pH = 7.4): 3.7495222
• Log P: 3.7497962
• Molar Refractivity: 112.5579 cm^3
• Polarizability: 43.977337 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: 2.35
• LOG S: -4.06
• Polar Surface Area: 67.45 Å^2
• Rotatable Bonds: 6