4-(4-chloro-1H-pyrazole-3-carbonyl)-2-{[3-(trifluoromethyl)phenyl]methyl}morpholine

• ChemBase ID: 819041
• Molecular Formular: C16H15ClF3N3O2
• Molecular Mass: 373.7574096
• Monoisotopic Mass: 373.08048908
• SMILES: c1(C(=O)N2CC(OCC2)Cc2cc(C(F)(F)F)ccc2)c(c[nH]n1)Cl
• Canonical SMILES: Clc1c[nH]nc1C(=O)N1CCOC(C1)Cc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C16H15ClF3N3O2/c17-13-8-21-22-14(13)15(24)23-4-5-25-12(9-23)7-10-2-1-3-11(6-10)16(18,19)20/h1-3,6,8,12H,4-5,7,9H2,(H,21,22)
• InChIKey: FXTDSKFYIIHIBL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(4-chloro-1H-pyrazole-3-carbonyl)-2-{[3-(trifluoromethyl)phenyl]methyl}morpholine
• IUPAC Traditional name: 4-(4-chloro-1H-pyrazole-3-carbonyl)-2-{[3-(trifluoromethyl)phenyl]methyl}morpholine
• Synonyms: 4-[(4-chloro-1H-pyrazol-3-yl)carbonyl]-2-[3-(trifluoromethyl)benzyl]morpholine

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.097876
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.2975554
• LogD (pH = 7.4): 3.296703
• Log P: 3.2975667
• Molar Refractivity: 87.136 cm^3
• Polarizability: 31.950003 Å^3
• Polar Surface Area: 58.22 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.95
• LOG S: -3.59
• Polar Surface Area: 58.22 Å^2
• Rotatable Bonds: 4