2-(5-{2H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-ylmethyl}furan-2-yl)benzonitrile

• ChemBase ID: 786627
• Molecular Formular: C18H16N4O
• Molecular Mass: 304.34584
• Monoisotopic Mass: 304.13241115
• SMILES: c12c(n[nH]c2)CCN(C1)Cc1oc(cc1)c1c(C#N)cccc1
• Canonical SMILES: N#Cc1ccccc1c1ccc(o1)CN1CCc2c(C1)c[nH]n2
• InChI: InChI=1S/C18H16N4O/c19-9-13-3-1-2-4-16(13)18-6-5-15(23-18)12-22-8-7-17-14(11-22)10-20-21-17/h1-6,10H,7-8,11-12H2,(H,20,21)
• InChIKey: CFPREXTYNUDWLZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(5-{2H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-ylmethyl}furan-2-yl)benzonitrile
• IUPAC Traditional name: 2-(5-{2H,4H,6H,7H-pyrazolo[4,3-c]pyridin-5-ylmethyl}furan-2-yl)benzonitrile
• Synonyms: 2-[5-(2,4,6,7-tetrahydro-5H-pyrazolo[4,3-c]pyridin-5-ylmethyl)-2-furyl]benzonitrile

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.783985
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.671542
• LogD (pH = 7.4): 2.2303245
• Log P: 2.4965808
• Molar Refractivity: 88.7587 cm^3
• Polarizability: 34.47109 Å^3
• Polar Surface Area: 68.85 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.92
• LOG S: -2.32
• Polar Surface Area: 68.85 Å^2
• Rotatable Bonds: 3