2-{5-[1-(difluoromethyl)-1H-pyrazol-3-yl]-3-methyl-1H-1,2,4-triazol-1-yl}ethan-1-ol

• ChemBase ID: 710821
• Molecular Formular: C9H11F2N5O
• Molecular Mass: 243.2133464
• Monoisotopic Mass: 243.09316644
• SMILES: c1(c2nn(cc2)C(F)F)nc(nn1CCO)C
• Canonical SMILES: OCCn1nc(nc1c1ccn(n1)C(F)F)C
• InChI: InChI=1S/C9H11F2N5O/c1-6-12-8(15(13-6)4-5-17)7-2-3-16(14-7)9(10)11/h2-3,9,17H,4-5H2,1H3
• InChIKey: BLKBAHWGLNVFIG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{5-[1-(difluoromethyl)-1H-pyrazol-3-yl]-3-methyl-1H-1,2,4-triazol-1-yl}ethan-1-ol
• IUPAC Traditional name: 2-{5-[1-(difluoromethyl)pyrazol-3-yl]-3-methyl-1,2,4-triazol-1-yl}ethanol
• Synonyms: 2-{5-[1-(difluoromethyl)-1H-pyrazol-3-yl]-3-methyl-1H-1,2,4-triazol-1-yl}ethanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.382626
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.0806006
• LogD (pH = 7.4): 1.0806078
• Log P: 1.0806079
• Molar Refractivity: 88.6941 cm^3
• Polarizability: 20.824408 Å^3
• Polar Surface Area: 68.76 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: -0.54
• LOG S: -1.82
• Polar Surface Area: 68.76 Å^2
• Rotatable Bonds: 4