2-{1-[1-(propan-2-yl)-1H-pyrazole-4-carbonyl]piperidin-4-yl}-1,3-benzoxazole

• ChemBase ID: 539894
• Molecular Formular: C19H22N4O2
• Molecular Mass: 338.40358
• Monoisotopic Mass: 338.17427596
• SMILES: c1(C(=O)N2CCC(c3nc4c(o3)cccc4)CC2)cn(nc1)C(C)C
• Canonical SMILES: O=C(c1cnn(c1)C(C)C)N1CCC(CC1)c1nc2c(o1)cccc2
• InChI: InChI=1S/C19H22N4O2/c1-13(2)23-12-15(11-20-23)19(24)22-9-7-14(8-10-22)18-21-16-5-3-4-6-17(16)25-18/h3-6,11-14H,7-10H2,1-2H3
• InChIKey: YZGBURZTXNUURT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{1-[1-(propan-2-yl)-1H-pyrazole-4-carbonyl]piperidin-4-yl}-1,3-benzoxazole
• IUPAC Traditional name: 2-[1-(1-isopropylpyrazole-4-carbonyl)piperidin-4-yl]-1,3-benzoxazole
• Synonyms: 2-{1-[(1-isopropyl-1H-pyrazol-4-yl)carbonyl]-4-piperidinyl}-1,3-benzoxazole

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.211855
• LogD (pH = 7.4): 2.2118676
• Log P: 2.2118678
• Molar Refractivity: 105.9026 cm^3
• Polarizability: 36.98656 Å^3
• Polar Surface Area: 64.16 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: 1.78
• LOG S: -3.19
• Polar Surface Area: 64.16 Å^2
• Rotatable Bonds: 3