3-{1-[3-(5-methylfuran-2-yl)-1H-pyrazole-5-carbonyl]piperidin-3-yl}-1-(pyrrolidin-1-yl)propan-1-one

• ChemBase ID: 336238
• Molecular Formular: C21H28N4O3
• Molecular Mass: 384.47202
• Monoisotopic Mass: 384.21614078
• SMILES: c1(cc(n[nH]1)c1oc(cc1)C)C(=O)N1CC(CCC(=O)N2CCCC2)CCC1
• Canonical SMILES: O=C(N1CCCC1)CCC1CCCN(C1)C(=O)c1[nH]nc(c1)c1ccc(o1)C
• InChI: InChI=1S/C21H28N4O3/c1-15-6-8-19(28-15)17-13-18(23-22-17)21(27)25-12-4-5-16(14-25)7-9-20(26)24-10-2-3-11-24/h6,8,13,16H,2-5,7,9-12,14H2,1H3,(H,22,23)
• InChIKey: KCOWMSIGGFQSHF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{1-[3-(5-methylfuran-2-yl)-1H-pyrazole-5-carbonyl]piperidin-3-yl}-1-(pyrrolidin-1-yl)propan-1-one
• IUPAC Traditional name: 3-{1-[5-(5-methylfuran-2-yl)-2H-pyrazole-3-carbonyl]piperidin-3-yl}-1-(pyrrolidin-1-yl)propan-1-one
• Synonyms: 1-{[3-(5-methyl-2-furyl)-1H-pyrazol-5-yl]carbonyl}-3-[3-oxo-3-(1-pyrrolidinyl)propyl]piperidine

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.666745
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.6184584
• LogD (pH = 7.4): 1.5964378
• Log P: 1.6187485
• Molar Refractivity: 107.4371 cm^3
• Polarizability: 41.424507 Å^3
• Polar Surface Area: 82.44 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.77
• LOG S: -5.26
• Polar Surface Area: 82.44 Å^2
• Rotatable Bonds: 5