2-(5-{1-[3-(1H-1,2,3,4-tetrazol-5-yl)propyl]-1H-imidazol-2-yl}furan-2-yl)benzonitrile

• ChemBase ID: 425054
• Molecular Formular: C18H15N7O
• Molecular Mass: 345.358
• Monoisotopic Mass: 345.13380814
• SMILES: c1(c2oc(cc2)c2c(C#N)cccc2)n(ccn1)CCCc1nnn[nH]1
• Canonical SMILES: N#Cc1ccccc1c1ccc(o1)c1nccn1CCCc1nnn[nH]1
• InChI: InChI=1S/C18H15N7O/c19-12-13-4-1-2-5-14(13)15-7-8-16(26-15)18-20-9-11-25(18)10-3-6-17-21-23-24-22-17/h1-2,4-5,7-9,11H,3,6,10H2,(H,21,22,23,24)
• InChIKey: YMECHJXLJPTREV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(5-{1-[3-(1H-1,2,3,4-tetrazol-5-yl)propyl]-1H-imidazol-2-yl}furan-2-yl)benzonitrile
• IUPAC Traditional name: 2-(5-{1-[3-(1H-1,2,3,4-tetrazol-5-yl)propyl]imidazol-2-yl}furan-2-yl)benzonitrile
• Synonyms: 2-(5-{1-[3-(1H-tetrazol-5-yl)propyl]-1H-imidazol-2-yl}-2-furyl)benzonitrile

CALCULATED PROPERTIES

JChem

• Acid pKa: 5.119524
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.5908875
• LogD (pH = 7.4): 0.62763023
• Log P: 1.7553214
• Molar Refractivity: 107.7919 cm^3
• Polarizability: 37.093735 Å^3
• Polar Surface Area: 109.21 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 0.86
• LOG S: -2.72
• Polar Surface Area: 109.21 Å^2
• Rotatable Bonds: 6