2-[4-(4-methyl-1H-pyrazol-1-yl)-1H-pyrazol-1-yl]ethan-1-ol

• ChemBase ID: 852092
• Molecular Formular: C9H12N4O
• Molecular Mass: 192.21778
• Monoisotopic Mass: 192.10111102
• SMILES: c1(n2ncc(c2)C)cn(nc1)CCO
• Canonical SMILES: OCCn1ncc(c1)n1ncc(c1)C
• InChI: InChI=1S/C9H12N4O/c1-8-4-11-13(6-8)9-5-10-12(7-9)2-3-14/h4-7,14H,2-3H2,1H3
• InChIKey: OIKAEEMYIAYDIB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[4-(4-methyl-1H-pyrazol-1-yl)-1H-pyrazol-1-yl]ethan-1-ol
• IUPAC Traditional name: 2-[4-(4-methylpyrazol-1-yl)pyrazol-1-yl]ethanol
• Synonyms: 2-(4-methyl-1'H-1,4'-bipyrazol-1'-yl)ethanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.402419
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.31018004
• LogD (pH = 7.4): 0.31024295
• Log P: 0.31024376
• Molar Refractivity: 64.6566 cm^3
• Polarizability: 20.21032 Å^3
• Polar Surface Area: 55.87 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 0.51
• LOG S: -1.04
• Polar Surface Area: 55.87 Å^2
• Rotatable Bonds: 3