3-[3-(1H-pyrazol-5-yl)piperidine-1-carbonyl]-4,5,6,7-tetrahydro-1-benzofuran-4-one

• ChemBase ID: 834441
• Molecular Formular: C17H19N3O3
• Molecular Mass: 313.35106
• Monoisotopic Mass: 313.14264148
• SMILES: c1(c2c(oc1)CCCC2=O)C(=O)N1CC(c2[nH]ncc2)CCC1
• Canonical SMILES: O=C(c1coc2c1C(=O)CCC2)N1CCCC(C1)c1ccn[nH]1
• InChI: InChI=1S/C17H19N3O3/c21-14-4-1-5-15-16(14)12(10-23-15)17(22)20-8-2-3-11(9-20)13-6-7-18-19-13/h6-7,10-11H,1-5,8-9H2,(H,18,19)
• InChIKey: ILNHXPNMCPUOEQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[3-(1H-pyrazol-5-yl)piperidine-1-carbonyl]-4,5,6,7-tetrahydro-1-benzofuran-4-one
• IUPAC Traditional name: 3-[3-(2H-pyrazol-3-yl)piperidine-1-carbonyl]-6,7-dihydro-5H-1-benzofuran-4-one
• Synonyms: 3-{[3-(1H-pyrazol-5-yl)piperidin-1-yl]carbonyl}-6,7-dihydro-1-benzofuran-4(5H)-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.535024
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.94227403
• LogD (pH = 7.4): 0.9424313
• Log P: 0.9424336
• Molar Refractivity: 86.0721 cm^3
• Polarizability: 31.65318 Å^3
• Polar Surface Area: 79.2 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.74
• LOG S: -2.12
• Polar Surface Area: 79.2 Å^2
• Rotatable Bonds: 2