2-{4-[3-(1H-pyrazol-1-yl)benzoyl]piperazin-1-yl}-1,3-benzoxazole

• ChemBase ID: 772879
• Molecular Formular: C21H19N5O2
• Molecular Mass: 373.40786
• Monoisotopic Mass: 373.15387487
• SMILES: c1(nc2c(o1)cccc2)N1CCN(C(=O)c2cc(n3nccc3)ccc2)CC1
• Canonical SMILES: O=C(c1cccc(c1)n1cccn1)N1CCN(CC1)c1nc2c(o1)cccc2
• InChI: InChI=1S/C21H19N5O2/c27-20(16-5-3-6-17(15-16)26-10-4-9-22-26)24-11-13-25(14-12-24)21-23-18-7-1-2-8-19(18)28-21/h1-10,15H,11-14H2
• InChIKey: KXHMPICFXOQHOO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{4-[3-(1H-pyrazol-1-yl)benzoyl]piperazin-1-yl}-1,3-benzoxazole
• IUPAC Traditional name: 2-{4-[3-(pyrazol-1-yl)benzoyl]piperazin-1-yl}-1,3-benzoxazole
• Synonyms: 2-{4-[3-(1H-pyrazol-1-yl)benzoyl]-1-piperazinyl}-1,3-benzoxazole

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.1261055
• LogD (pH = 7.4): 3.1261654
• Log P: 3.126166
• Molar Refractivity: 105.9785 cm^3
• Polarizability: 41.099953 Å^3
• Polar Surface Area: 67.4 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.0
• LOG S: -3.63
• Polar Surface Area: 67.4 Å^2
• Rotatable Bonds: 3