1-{furo[3,2-c]pyridin-4-yl}-4-{[4-(1H-1,2,4-triazol-1-yl)phenyl]methyl}piperazine

• ChemBase ID: 839104
• Molecular Formular: C20H20N6O
• Molecular Mass: 360.4124
• Monoisotopic Mass: 360.16985929
• SMILES: c1(c2c(occ2)ccn1)N1CCN(Cc2ccc(n3ncnc3)cc2)CC1
• Canonical SMILES: c1nc(N2CCN(CC2)Cc2ccc(cc2)n2cncn2)c2c(c1)occ2
• InChI: InChI=1S/C20H20N6O/c1-3-17(26-15-21-14-23-26)4-2-16(1)13-24-8-10-25(11-9-24)20-18-6-12-27-19(18)5-7-22-20/h1-7,12,14-15H,8-11,13H2
• InChIKey: GRDWVSZJSORCDA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{furo[3,2-c]pyridin-4-yl}-4-{[4-(1H-1,2,4-triazol-1-yl)phenyl]methyl}piperazine
• IUPAC Traditional name: 1-{furo[3,2-c]pyridin-4-yl}-4-{[4-(1,2,4-triazol-1-yl)phenyl]methyl}piperazine
• Synonyms: 4-{4-[4-(1H-1,2,4-triazol-1-yl)benzyl]piperazin-1-yl}furo[3,2-c]pyridine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 0.2523031
• LogD (pH = 7.4): 2.0132718
• Log P: 2.5880897
• Molar Refractivity: 105.6828 cm^3
• Polarizability: 40.752285 Å^3
• Polar Surface Area: 63.22 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 2.48
• LOG S: -2.94
• Polar Surface Area: 63.22 Å^2
• Rotatable Bonds: 4