3-(2-{4-phenyl-1-[2-(1H-1,2,3,4-tetrazol-5-yl)ethyl]-1H-imidazol-5-yl}-1H-pyrrol-1-yl)pyridine

• ChemBase ID: 617600
• Molecular Formular: C21H18N8
• Molecular Mass: 382.42122
• Monoisotopic Mass: 382.16544262
• SMILES: c1(c2n(ccc2)c2cnccc2)c(ncn1CCc1nnn[nH]1)c1ccccc1
• Canonical SMILES: c1ccc(cc1)c1ncn(c1c1cccn1c1cccnc1)CCc1nnn[nH]1
• InChI: InChI=1S/C21H18N8/c1-2-6-16(7-3-1)20-21(28(15-23-20)13-10-19-24-26-27-25-19)18-9-5-12-29(18)17-8-4-11-22-14-17/h1-9,11-12,14-15H,10,13H2,(H,24,25,26,27)
• InChIKey: ZWVMZNFFBKDALA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2-{4-phenyl-1-[2-(1H-1,2,3,4-tetrazol-5-yl)ethyl]-1H-imidazol-5-yl}-1H-pyrrol-1-yl)pyridine
• IUPAC Traditional name: 3-(2-{5-phenyl-3-[2-(1H-1,2,3,4-tetrazol-5-yl)ethyl]imidazol-4-yl}pyrrol-1-yl)pyridine
• Synonyms: 3-(2-{4-phenyl-1-[2-(1H-tetrazol-5-yl)ethyl]-1H-imidazol-5-yl}-1H-pyrrol-1-yl)pyridine

CALCULATED PROPERTIES

JChem

• Acid pKa: 5.4102035
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.895962
• LogD (pH = 7.4): 1.0836968
• Log P: 1.655474
• Molar Refractivity: 122.06 cm^3
• Polarizability: 44.34184 Å^3
• Polar Surface Area: 90.1 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.16
• LOG S: -3.83
• Polar Surface Area: 90.1 Å^2
• Rotatable Bonds: 6