1-{[3-(1-benzofuran-2-yl)-1-benzyl-1H-pyrazol-4-yl]methyl}piperidine-3-carbonitrile

• ChemBase ID: 439454
• Molecular Formular: C25H24N4O
• Molecular Mass: 396.48426
• Monoisotopic Mass: 396.19501141
• SMILES: c1(c(c2oc3c(c2)cccc3)nn(c1)Cc1ccccc1)CN1CC(C#N)CCC1
• Canonical SMILES: N#CC1CCCN(C1)Cc1cn(nc1c1cc2c(o1)cccc2)Cc1ccccc1
• InChI: InChI=1S/C25H24N4O/c26-14-20-9-6-12-28(15-20)17-22-18-29(16-19-7-2-1-3-8-19)27-25(22)24-13-21-10-4-5-11-23(21)30-24/h1-5,7-8,10-11,13,18,20H,6,9,12,15-17H2
• InChIKey: LBHMEBQZXWGNOZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{[3-(1-benzofuran-2-yl)-1-benzyl-1H-pyrazol-4-yl]methyl}piperidine-3-carbonitrile
• IUPAC Traditional name: 1-{[3-(1-benzofuran-2-yl)-1-benzylpyrazol-4-yl]methyl}piperidine-3-carbonitrile
• Synonyms: 1-{[3-(1-benzofuran-2-yl)-1-benzyl-1H-pyrazol-4-yl]methyl}-3-piperidinecarbonitrile

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.3555357
• LogD (pH = 7.4): 4.4053035
• Log P: 4.466143
• Molar Refractivity: 128.8067 cm^3
• Polarizability: 47.448112 Å^3
• Polar Surface Area: 57.99 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 3.75
• LOG S: -4.55
• Polar Surface Area: 57.99 Å^2
• Rotatable Bonds: 5