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

• ChemBase ID: 548658
• Molecular Formular: C19H23N5O2
• Molecular Mass: 353.41822
• Monoisotopic Mass: 353.185175
• SMILES: c1(C(=O)N2CCN(c3nc4c(o3)cccc4)CC2)c(n(nc1)CCC)C
• Canonical SMILES: CCCn1ncc(c1C)C(=O)N1CCN(CC1)c1nc2c(o1)cccc2
• InChI: InChI=1S/C19H23N5O2/c1-3-8-24-14(2)15(13-20-24)18(25)22-9-11-23(12-10-22)19-21-16-6-4-5-7-17(16)26-19/h4-7,13H,3,8-12H2,1-2H3
• InChIKey: ZZGLNJVFLQXCBH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.5470521
• LogD (pH = 7.4): 2.5470989
• Log P: 2.5470994
• Molar Refractivity: 110.9425 cm^3
• Polarizability: 38.046535 Å^3
• Polar Surface Area: 67.4 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: 2.0
• LOG S: -3.48
• Polar Surface Area: 67.4 Å^2
• Rotatable Bonds: 4