1-(furan-2-carbonyl)-3-{2-[5-(1H-pyrazol-3-yl)furan-2-yl]-1H-imidazol-1-yl}piperidine

• ChemBase ID: 595977
• Molecular Formular: C20H19N5O3
• Molecular Mass: 377.39656
• Monoisotopic Mass: 377.14878949
• SMILES: c1(n(C2CN(C(=O)c3occc3)CCC2)ccn1)c1oc(c2n[nH]cc2)cc1
• Canonical SMILES: O=C(N1CCCC(C1)n1ccnc1c1ccc(o1)c1cc[nH]n1)c1ccco1
• InChI: InChI=1S/C20H19N5O3/c26-20(18-4-2-12-27-18)24-10-1-3-14(13-24)25-11-9-21-19(25)17-6-5-16(28-17)15-7-8-22-23-15/h2,4-9,11-12,14H,1,3,10,13H2,(H,22,23)
• InChIKey: BBJOJAIRQNBXED-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(furan-2-carbonyl)-3-{2-[5-(1H-pyrazol-3-yl)furan-2-yl]-1H-imidazol-1-yl}piperidine
• IUPAC Traditional name: 1-(furan-2-carbonyl)-3-{2-[5-(1H-pyrazol-3-yl)furan-2-yl]imidazol-1-yl}piperidine
• Synonyms: 1-(2-furoyl)-3-{2-[5-(1H-pyrazol-3-yl)-2-furyl]-1H-imidazol-1-yl}piperidine

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.106879
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.9659375
• LogD (pH = 7.4): 2.045123
• Log P: 2.046254
• Molar Refractivity: 112.294 cm^3
• Polarizability: 39.84063 Å^3
• Polar Surface Area: 93.09 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.18
• LOG S: -2.96
• Polar Surface Area: 93.09 Å^2
• Rotatable Bonds: 4