[5-(1H-pyrazol-3-yl)-1H-1,3-benzodiazol-2-yl]methanol

• ChemBase ID: 516383
• Molecular Formular: C11H10N4O
• Molecular Mass: 214.2233
• Monoisotopic Mass: 214.08546096
• SMILES: n1c([nH]c2c1cc(c1n[nH]cc1)cc2)CO
• Canonical SMILES: OCc1[nH]c2c(n1)cc(cc2)c1n[nH]cc1
• InChI: InChI=1S/C11H10N4O/c16-6-11-13-9-2-1-7(5-10(9)14-11)8-3-4-12-15-8/h1-5,16H,6H2,(H,12,15)(H,13,14)
• InChIKey: KYZOKACMOGRZRW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [5-(1H-pyrazol-3-yl)-1H-1,3-benzodiazol-2-yl]methanol
• IUPAC Traditional name: [5-(1H-pyrazol-3-yl)-1H-1,3-benzodiazol-2-yl]methanol
• Synonyms: [5-(1H-pyrazol-3-yl)-1H-benzimidazol-2-yl]methanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.8348875
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 0.85561424
• LogD (pH = 7.4): 0.90181386
• Log P: 0.9025804
• Molar Refractivity: 59.563 cm^3
• Polarizability: 24.887337 Å^3
• Polar Surface Area: 77.59 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 3
• Log P: 0.72
• LOG S: -1.38
• Polar Surface Area: 77.59 Å^2
• Rotatable Bonds: 2