3-methyl-5-{4-phenyl-1-[2-(1H-pyrazol-4-yl)ethyl]-1H-imidazol-5-yl}-1,2-benzoxazole

• ChemBase ID: 458109
• Molecular Formular: C22H19N5O
• Molecular Mass: 369.41916
• Monoisotopic Mass: 369.15896025
• SMILES: n1c(c(n(c1)CCc1c[nH]nc1)c1cc2c(noc2cc1)C)c1ccccc1
• Canonical SMILES: Cc1noc2c1cc(cc2)c1n(cnc1c1ccccc1)CCc1c[nH]nc1
• InChI: InChI=1S/C22H19N5O/c1-15-19-11-18(7-8-20(19)28-26-15)22-21(17-5-3-2-4-6-17)23-14-27(22)10-9-16-12-24-25-13-16/h2-8,11-14H,9-10H2,1H3,(H,24,25)
• InChIKey: YUQIHAXUPJAFFX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methyl-5-{4-phenyl-1-[2-(1H-pyrazol-4-yl)ethyl]-1H-imidazol-5-yl}-1,2-benzoxazole
• IUPAC Traditional name: 3-methyl-5-{5-phenyl-3-[2-(1H-pyrazol-4-yl)ethyl]imidazol-4-yl}-1,2-benzoxazole
• Synonyms: 3-methyl-5-{4-phenyl-1-[2-(1H-pyrazol-4-yl)ethyl]-1H-imidazol-5-yl}-1,2-benzisoxazole

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.468532
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.2720082
• LogD (pH = 7.4): 3.5065796
• Log P: 3.5108657
• Molar Refractivity: 109.1036 cm^3
• Polarizability: 44.326572 Å^3
• Polar Surface Area: 72.53 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: 4.61
• LOG S: -5.83
• Polar Surface Area: 72.53 Å^2
• Rotatable Bonds: 5