2-[1-(5-methyl-1-propyl-1H-pyrazole-4-carbonyl)piperidin-3-yl]-1,3-benzoxazole

• ChemBase ID: 720084
• Molecular Formular: C20H24N4O2
• Molecular Mass: 352.43016
• Monoisotopic Mass: 352.18992603
• SMILES: c1(C(=O)N2CC(c3nc4c(o3)cccc4)CCC2)c(n(nc1)CCC)C
• Canonical SMILES: CCCn1ncc(c1C)C(=O)N1CCCC(C1)c1nc2c(o1)cccc2
• InChI: InChI=1S/C20H24N4O2/c1-3-10-24-14(2)16(12-21-24)20(25)23-11-6-7-15(13-23)19-22-17-8-4-5-9-18(17)26-19/h4-5,8-9,12,15H,3,6-7,10-11,13H2,1-2H3
• InChIKey: VTKMCVGXDILMQC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[1-(5-methyl-1-propyl-1H-pyrazole-4-carbonyl)piperidin-3-yl]-1,3-benzoxazole
• IUPAC Traditional name: 2-[1-(5-methyl-1-propylpyrazole-4-carbonyl)piperidin-3-yl]-1,3-benzoxazole
• Synonyms: 2-{1-[(5-methyl-1-propyl-1H-pyrazol-4-yl)carbonyl]-3-piperidinyl}-1,3-benzoxazole

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.6732392
• LogD (pH = 7.4): 2.6732833
• Log P: 2.6732838
• Molar Refractivity: 111.0035 cm^3
• Polarizability: 38.749573 Å^3
• Polar Surface Area: 64.16 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.47
• LOG S: -3.88
• Polar Surface Area: 64.16 Å^2
• Rotatable Bonds: 4