6-[5-(3,5-dimethyl-1H-pyrazol-4-yl)-4-phenyl-1H-imidazol-1-yl]-2-methylheptan-2-ol

• ChemBase ID: 446064
• Molecular Formular: C22H30N4O
• Molecular Mass: 366.4998
• Monoisotopic Mass: 366.2419616
• SMILES: c1(c2c([nH]nc2C)C)n(cnc1c1ccccc1)C(CCCC(O)(C)C)C
• Canonical SMILES: CC(n1cnc(c1c1c(C)n[nH]c1C)c1ccccc1)CCCC(O)(C)C
• InChI: InChI=1S/C22H30N4O/c1-15(10-9-13-22(4,5)27)26-14-23-20(18-11-7-6-8-12-18)21(26)19-16(2)24-25-17(19)3/h6-8,11-12,14-15,27H,9-10,13H2,1-5H3,(H,24,25)
• InChIKey: XUXMCRCCVOXCMH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-[5-(3,5-dimethyl-1H-pyrazol-4-yl)-4-phenyl-1H-imidazol-1-yl]-2-methylheptan-2-ol
• IUPAC Traditional name: 6-[5-(3,5-dimethyl-1H-pyrazol-4-yl)-4-phenylimidazol-1-yl]-2-methylheptan-2-ol
• Synonyms: 6-[5-(3,5-dimethyl-1H-pyrazol-4-yl)-4-phenyl-1H-imidazol-1-yl]-2-methylheptan-2-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.947424
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.6290267
• LogD (pH = 7.4): 3.7574146
• Log P: 3.7593853
• Molar Refractivity: 110.9951 cm^3
• Polarizability: 44.72313 Å^3
• Polar Surface Area: 66.73 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 5.11
• LOG S: -6.24
• Polar Surface Area: 66.73 Å^2
• Rotatable Bonds: 7