2-[5-({methyl[2-(1H-pyrazol-1-yl)ethyl]amino}methyl)furan-2-yl]benzonitrile

• ChemBase ID: 859895
• Molecular Formular: C18H18N4O
• Molecular Mass: 306.36172
• Monoisotopic Mass: 306.14806122
• SMILES: c1(oc(cc1)CN(CCn1nccc1)C)c1c(C#N)cccc1
• Canonical SMILES: N#Cc1ccccc1c1ccc(o1)CN(CCn1cccn1)C
• InChI: InChI=1S/C18H18N4O/c1-21(11-12-22-10-4-9-20-22)14-16-7-8-18(23-16)17-6-3-2-5-15(17)13-19/h2-10H,11-12,14H2,1H3
• InChIKey: JAFZXFJWLOCTFN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[5-({methyl[2-(1H-pyrazol-1-yl)ethyl]amino}methyl)furan-2-yl]benzonitrile
• IUPAC Traditional name: 2-[5-({methyl[2-(pyrazol-1-yl)ethyl]amino}methyl)furan-2-yl]benzonitrile
• Synonyms: 2-[5-({methyl[2-(1H-pyrazol-1-yl)ethyl]amino}methyl)-2-furyl]benzonitrile

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.01091205
• LogD (pH = 7.4): 1.7849637
• Log P: 2.6277928
• Molar Refractivity: 100.7193 cm^3
• Polarizability: 35.21097 Å^3
• Polar Surface Area: 57.99 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.66
• LOG S: -2.96
• Polar Surface Area: 57.99 Å^2
• Rotatable Bonds: 6