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

• ChemBase ID: 604222
• Molecular Formular: C18H22ClN3O2
• Molecular Mass: 347.83918
• Monoisotopic Mass: 347.14005464
• SMILES: c1(C(=O)N2CC(Cc3c(Cl)cccc3)OCC2)c(n[nH]c1)CCC
• Canonical SMILES: CCCc1n[nH]cc1C(=O)N1CCOC(C1)Cc1ccccc1Cl
• InChI: InChI=1S/C18H22ClN3O2/c1-2-5-17-15(11-20-21-17)18(23)22-8-9-24-14(12-22)10-13-6-3-4-7-16(13)19/h3-4,6-7,11,14H,2,5,8-10,12H2,1H3,(H,20,21)
• InChIKey: SSRJJSHCYPOKPW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.447458
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.3101928
• LogD (pH = 7.4): 3.310302
• Log P: 3.3103426
• Molar Refractivity: 95.3537 cm^3
• Polarizability: 36.07179 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: 2.66
• LOG S: -4.01
• Polar Surface Area: 58.22 Å^2
• Rotatable Bonds: 5