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

• ChemBase ID: 686857
• Molecular Formular: C17H21N3O3
• Molecular Mass: 315.36694
• Monoisotopic Mass: 315.15829155
• SMILES: c1(C(=O)N2CC(OCC2)Cc2cc(OC)ccc2)c(n[nH]c1)C
• Canonical SMILES: COc1cccc(c1)CC1OCCN(C1)C(=O)c1c[nH]nc1C
• InChI: InChI=1S/C17H21N3O3/c1-12-16(10-18-19-12)17(21)20-6-7-23-15(11-20)9-13-4-3-5-14(8-13)22-2/h3-5,8,10,15H,6-7,9,11H2,1-2H3,(H,18,19)
• InChIKey: YVYACGDVPISYIH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.708706
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.4033207
• LogD (pH = 7.4): 1.4034984
• Log P: 1.4035221
• Molar Refractivity: 87.7842 cm^3
• Polarizability: 33.03753 Å^3
• Polar Surface Area: 67.45 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.78
• LOG S: -3.28
• Polar Surface Area: 67.45 Å^2
• Rotatable Bonds: 3