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

• ChemBase ID: 830339
• Molecular Formular: C22H20N8
• Molecular Mass: 396.4478
• Monoisotopic Mass: 396.18109268
• SMILES: c1(c2n(c3ncccc3)ccc2)c(ncn1CCCc1nnn[nH]1)c1ccccc1
• Canonical SMILES: c1ccc(cc1)c1ncn(c1c1cccn1c1ccccn1)CCCc1nnn[nH]1
• InChI: InChI=1S/C22H20N8/c1-2-8-17(9-3-1)21-22(18-10-6-15-30(18)20-12-4-5-13-23-20)29(16-24-21)14-7-11-19-25-27-28-26-19/h1-6,8-10,12-13,15-16H,7,11,14H2,(H,25,26,27,28)
• InChIKey: XHORVRUYUNWIFY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 5.186543
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.8942122
• LogD (pH = 7.4): 1.9775989
• Log P: 2.9249701
• Molar Refractivity: 127.1285 cm^3
• Polarizability: 45.493603 Å^3
• Polar Surface Area: 90.1 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.54
• LOG S: -4.26
• Polar Surface Area: 90.1 Å^2
• Rotatable Bonds: 7