3-{3-[4-(4-methylphenyl)-1H-pyrazol-5-yl]piperidine-1-carbonyl}-2,1-benzoxazole

• ChemBase ID: 685501
• Molecular Formular: C23H22N4O2
• Molecular Mass: 386.44638
• Monoisotopic Mass: 386.17427596
• SMILES: c1(c2c(no1)cccc2)C(=O)N1CC(c2c(c3ccc(cc3)C)cn[nH]2)CCC1
• Canonical SMILES: Cc1ccc(cc1)c1cn[nH]c1C1CCCN(C1)C(=O)c1onc2c1cccc2
• InChI: InChI=1S/C23H22N4O2/c1-15-8-10-16(11-9-15)19-13-24-25-21(19)17-5-4-12-27(14-17)23(28)22-18-6-2-3-7-20(18)26-29-22/h2-3,6-11,13,17H,4-5,12,14H2,1H3,(H,24,25)
• InChIKey: SMRVDJCBSXTTRI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{3-[4-(4-methylphenyl)-1H-pyrazol-5-yl]piperidine-1-carbonyl}-2,1-benzoxazole
• IUPAC Traditional name: 3-{3-[4-(4-methylphenyl)-2H-pyrazol-3-yl]piperidine-1-carbonyl}-2,1-benzoxazole
• Synonyms: 3-({3-[4-(4-methylphenyl)-1H-pyrazol-5-yl]piperidin-1-yl}carbonyl)-2,1-benzisoxazole

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.406328
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.5506697
• LogD (pH = 7.4): 3.550735
• Log P: 3.550736
• Molar Refractivity: 112.8336 cm^3
• Polarizability: 44.292248 Å^3
• Polar Surface Area: 75.02 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.81
• LOG S: -4.41
• Polar Surface Area: 75.02 Å^2
• Rotatable Bonds: 3