1-[5-(3,5-dimethyl-1H-pyrazol-4-yl)-1H-1,3-benzodiazol-2-yl]ethan-1-ol

• ChemBase ID: 417447
• Molecular Formular: C14H16N4O
• Molecular Mass: 256.30304
• Monoisotopic Mass: 256.13241115
• SMILES: n1c([nH]c2c1cc(c1c([nH]nc1C)C)cc2)C(O)C
• Canonical SMILES: Cc1[nH]nc(c1c1ccc2c(c1)nc([nH]2)C(O)C)C
• InChI: InChI=1S/C14H16N4O/c1-7-13(8(2)18-17-7)10-4-5-11-12(6-10)16-14(15-11)9(3)19/h4-6,9,19H,1-3H3,(H,15,16)(H,17,18)
• InChIKey: MBDNGAOMVFJCIX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[5-(3,5-dimethyl-1H-pyrazol-4-yl)-1H-1,3-benzodiazol-2-yl]ethan-1-ol
• IUPAC Traditional name: 1-[5-(3,5-dimethyl-1H-pyrazol-4-yl)-1H-1,3-benzodiazol-2-yl]ethanol
• Synonyms: 1-[5-(3,5-dimethyl-1H-pyrazol-4-yl)-1H-benzimidazol-2-yl]ethanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.914791
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 1.367813
• LogD (pH = 7.4): 1.4156624
• Log P: 1.4164258
• Molar Refractivity: 74.1701 cm^3
• Polarizability: 30.260437 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: 1.99
• LOG S: -2.77
• Polar Surface Area: 77.59 Å^2
• Rotatable Bonds: 2