2-(5-{[4-(pyridin-4-yl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-5-yl]methyl}furan-2-yl)benzonitrile

• ChemBase ID: 740135
• Molecular Formular: C23H19N5O
• Molecular Mass: 381.42986
• Monoisotopic Mass: 381.15896025
• SMILES: c12C(N(Cc3oc(cc3)c3c(C#N)cccc3)CCc1[nH]cn2)c1ccncc1
• Canonical SMILES: N#Cc1ccccc1c1ccc(o1)CN1CCc2c(C1c1ccncc1)nc[nH]2
• InChI: InChI=1S/C23H19N5O/c24-13-17-3-1-2-4-19(17)21-6-5-18(29-21)14-28-12-9-20-22(27-15-26-20)23(28)16-7-10-25-11-8-16/h1-8,10-11,15,23H,9,12,14H2,(H,26,27)
• InChIKey: FJHMDGVCHJPNJO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(5-{[4-(pyridin-4-yl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-5-yl]methyl}furan-2-yl)benzonitrile
• IUPAC Traditional name: 2-(5-{[4-(pyridin-4-yl)-1H,4H,6H,7H-imidazo[4,5-c]pyridin-5-yl]methyl}furan-2-yl)benzonitrile
• Synonyms: 2-{5-[(4-pyridin-4-yl-1,4,6,7-tetrahydro-5H-imidazo[4,5-c]pyridin-5-yl)methyl]-2-furyl}benzonitrile

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.93891
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.4716201
• LogD (pH = 7.4): 2.4619832
• Log P: 2.5356321
• Molar Refractivity: 110.2706 cm^3
• Polarizability: 43.17632 Å^3
• Polar Surface Area: 81.74 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: 1.27
• LOG S: -2.03
• Polar Surface Area: 81.74 Å^2
• Rotatable Bonds: 4