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

• ChemBase ID: 782659
• Molecular Formular: C20H16N8
• Molecular Mass: 368.39464
• Monoisotopic Mass: 368.14979255
• SMILES: c1(c2n(ccc2)c2cnccc2)n(cnc1c1ccccc1)Cc1nnn[nH]1
• Canonical SMILES: c1ccc(cc1)c1ncn(c1c1cccn1c1cccnc1)Cc1[nH]nnn1
• InChI: InChI=1S/C20H16N8/c1-2-6-15(7-3-1)19-20(27(14-22-19)13-18-23-25-26-24-18)17-9-5-11-28(17)16-8-4-10-21-12-16/h1-12,14H,13H2,(H,23,24,25,26)
• InChIKey: COJSOLSNDQPISB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 5.016804
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.436771
• LogD (pH = 7.4): 0.81127584
• Log P: 1.4531609
• Molar Refractivity: 117.3606 cm^3
• Polarizability: 42.577 Å^3
• Polar Surface Area: 90.1 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: 2.06
• LOG S: -3.65
• Polar Surface Area: 90.1 Å^2
• Rotatable Bonds: 5