1-{[5-(methoxymethyl)furan-2-yl]methyl}-N-[3-(1H-pyrazol-1-yl)phenyl]pyrrolidine-2-carboxamide

• ChemBase ID: 593345
• Molecular Formular: C21H24N4O3
• Molecular Mass: 380.44026
• Monoisotopic Mass: 380.18484065
• SMILES: N1(C(C(=O)Nc2cc(n3nccc3)ccc2)CCC1)Cc1oc(cc1)COC
• Canonical SMILES: COCc1ccc(o1)CN1CCCC1C(=O)Nc1cccc(c1)n1cccn1
• InChI: InChI=1S/C21H24N4O3/c1-27-15-19-9-8-18(28-19)14-24-11-3-7-20(24)21(26)23-16-5-2-6-17(13-16)25-12-4-10-22-25/h2,4-6,8-10,12-13,20H,3,7,11,14-15H2,1H3,(H,23,26)
• InChIKey: IVGVRZBQQYMAHM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{[5-(methoxymethyl)furan-2-yl]methyl}-N-[3-(1H-pyrazol-1-yl)phenyl]pyrrolidine-2-carboxamide
• IUPAC Traditional name: 1-{[5-(methoxymethyl)furan-2-yl]methyl}-N-[3-(pyrazol-1-yl)phenyl]pyrrolidine-2-carboxamide
• Synonyms: 1-{[5-(methoxymethyl)-2-furyl]methyl}-N-[3-(1H-pyrazol-1-yl)phenyl]prolinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.167644
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.82449645
• LogD (pH = 7.4): 2.224679
• Log P: 2.3865244
• Molar Refractivity: 108.4461 cm^3
• Polarizability: 41.274982 Å^3
• Polar Surface Area: 72.53 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 2.95
• LOG S: -3.74
• Polar Surface Area: 72.53 Å^2
• Rotatable Bonds: 6