N-{1-[1-(2,4-difluorophenyl)-5-methyl-1H-pyrazol-4-yl]ethyl}-2-(1H-1,2,3,4-tetrazol-1-yl)acetamide

• ChemBase ID: 387896
• Molecular Formular: C15H15F2N7O
• Molecular Mass: 347.3227064
• Monoisotopic Mass: 347.13061458
• SMILES: n1(c(c(cn1)C(NC(=O)Cn1nnnc1)C)C)c1c(cc(cc1)F)F
• Canonical SMILES: O=C(NC(c1cnn(c1C)c1ccc(cc1F)F)C)Cn1cnnn1
• InChI: InChI=1S/C15H15F2N7O/c1-9(20-15(25)7-23-8-18-21-22-23)12-6-19-24(10(12)2)14-4-3-11(16)5-13(14)17/h3-6,8-9H,7H2,1-2H3,(H,20,25)
• InChIKey: CXJPISZUBMZAPR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{1-[1-(2,4-difluorophenyl)-5-methyl-1H-pyrazol-4-yl]ethyl}-2-(1H-1,2,3,4-tetrazol-1-yl)acetamide
• IUPAC Traditional name: N-{1-[1-(2,4-difluorophenyl)-5-methylpyrazol-4-yl]ethyl}-2-(1,2,3,4-tetrazol-1-yl)acetamide
• Synonyms: N-{1-[1-(2,4-difluorophenyl)-5-methyl-1H-pyrazol-4-yl]ethyl}-2-(1H-tetrazol-1-yl)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.11247
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.9591715
• LogD (pH = 7.4): 0.95925176
• Log P: 0.9592603
• Molar Refractivity: 99.3137 cm^3
• Polarizability: 31.90328 Å^3
• Polar Surface Area: 90.52 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.37
• LOG S: -2.9
• Polar Surface Area: 90.52 Å^2
• Rotatable Bonds: 5