(3-{2-[2,4-dimethyl-5-(1H-1,2,4-triazol-1-ylmethyl)phenyl]-1H-imidazol-1-yl}phenyl)methanol

• ChemBase ID: 541056
• Molecular Formular: C21H21N5O
• Molecular Mass: 359.42434
• Monoisotopic Mass: 359.17461032
• SMILES: c1(n(c2cc(CO)ccc2)ccn1)c1cc(c(cc1C)C)Cn1ncnc1
• Canonical SMILES: OCc1cccc(c1)n1ccnc1c1cc(Cn2cncn2)c(cc1C)C
• InChI: InChI=1S/C21H21N5O/c1-15-8-16(2)20(10-18(15)11-25-14-22-13-24-25)21-23-6-7-26(21)19-5-3-4-17(9-19)12-27/h3-10,13-14,27H,11-12H2,1-2H3
• InChIKey: VSRGJKWLIMRMEB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3-{2-[2,4-dimethyl-5-(1H-1,2,4-triazol-1-ylmethyl)phenyl]-1H-imidazol-1-yl}phenyl)methanol
• IUPAC Traditional name: (3-{2-[2,4-dimethyl-5-(1,2,4-triazol-1-ylmethyl)phenyl]imidazol-1-yl}phenyl)methanol
• Synonyms: (3-{2-[2,4-dimethyl-5-(1H-1,2,4-triazol-1-ylmethyl)phenyl]-1H-imidazol-1-yl}phenyl)methanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.050177
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.039613
• LogD (pH = 7.4): 3.474899
• Log P: 3.4864872
• Molar Refractivity: 138.6964 cm^3
• Polarizability: 40.954517 Å^3
• Polar Surface Area: 68.76 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.05
• LOG S: -4.42
• Polar Surface Area: 68.76 Å^2
• Rotatable Bonds: 5