{5-[4-methyl-2-(1H-pyrazol-1-yl)phenyl]-1H-1,3-benzodiazol-2-yl}methanol

• ChemBase ID: 378856
• Molecular Formular: C18H16N4O
• Molecular Mass: 304.34584
• Monoisotopic Mass: 304.13241115
• SMILES: n1c([nH]c2c1cc(c1c(n3nccc3)cc(cc1)C)cc2)CO
• Canonical SMILES: OCc1[nH]c2c(n1)cc(cc2)c1ccc(cc1n1cccn1)C
• InChI: InChI=1S/C18H16N4O/c1-12-3-5-14(17(9-12)22-8-2-7-19-22)13-4-6-15-16(10-13)21-18(11-23)20-15/h2-10,23H,11H2,1H3,(H,20,21)
• InChIKey: NJIXFXRBWOIIKF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {5-[4-methyl-2-(1H-pyrazol-1-yl)phenyl]-1H-1,3-benzodiazol-2-yl}methanol
• IUPAC Traditional name: {5-[4-methyl-2-(pyrazol-1-yl)phenyl]-1H-1,3-benzodiazol-2-yl}methanol
• Synonyms: {5-[4-methyl-2-(1H-pyrazol-1-yl)phenyl]-1H-benzimidazol-2-yl}methanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.127268
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.7551396
• LogD (pH = 7.4): 2.8109496
• Log P: 2.811786
• Molar Refractivity: 89.6505 cm^3
• Polarizability: 36.99356 Å^3
• Polar Surface Area: 66.73 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.97
• LOG S: -3.95
• Polar Surface Area: 66.73 Å^2
• Rotatable Bonds: 3