4-[3-(1H-1,2,3,4-tetrazol-1-yl)-1H-pyrazole-4-carbonyl]-2-(trifluoromethyl)morpholine

• ChemBase ID: 472584
• Molecular Formular: C10H10F3N7O2
• Molecular Mass: 317.2273096
• Monoisotopic Mass: 317.08480726
• SMILES: c1(c(n2nnnc2)n[nH]c1)C(=O)N1CC(C(F)(F)F)OCC1
• Canonical SMILES: O=C(c1c[nH]nc1n1cnnn1)N1CCOC(C1)C(F)(F)F
• InChI: InChI=1S/C10H10F3N7O2/c11-10(12,13)7-4-19(1-2-22-7)9(21)6-3-14-16-8(6)20-5-15-17-18-20/h3,5,7H,1-2,4H2,(H,14,16)
• InChIKey: JEUHVIZRTKTRGO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.970989
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 0.0036500776
• LogD (pH = 7.4): 0.0036655872
• Log P: 0.003666957
• Molar Refractivity: 70.0604 cm^3
• Polarizability: 23.707804 Å^3
• Polar Surface Area: 101.82 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: -1.61
• LOG S: -1.45
• Polar Surface Area: 101.82 Å^2
• Rotatable Bonds: 3