2-benzyl-4-[4-(1H-pyrazol-1-yl)benzoyl]morpholine

• ChemBase ID: 645454
• Molecular Formular: C21H21N3O2
• Molecular Mass: 347.41034
• Monoisotopic Mass: 347.16337693
• SMILES: N1(C(=O)c2ccc(n3nccc3)cc2)CC(OCC1)Cc1ccccc1
• Canonical SMILES: O=C(c1ccc(cc1)n1cccn1)N1CCOC(C1)Cc1ccccc1
• InChI: InChI=1S/C21H21N3O2/c25-21(18-7-9-19(10-8-18)24-12-4-11-22-24)23-13-14-26-20(16-23)15-17-5-2-1-3-6-17/h1-12,20H,13-16H2
• InChIKey: IVQONSHWIDKGIA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-benzyl-4-[4-(1H-pyrazol-1-yl)benzoyl]morpholine
• IUPAC Traditional name: 2-benzyl-4-[4-(pyrazol-1-yl)benzoyl]morpholine
• Synonyms: 2-benzyl-4-[4-(1H-pyrazol-1-yl)benzoyl]morpholine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.2114003
• LogD (pH = 7.4): 3.211457
• Log P: 3.2114577
• Molar Refractivity: 101.4038 cm^3
• Polarizability: 39.006466 Å^3
• Polar Surface Area: 47.36 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 3.39
• LOG S: -4.86
• Polar Surface Area: 47.36 Å^2
• Rotatable Bonds: 4