3-{5-[2-(1H-1,2,3,4-tetrazol-5-yl)benzoyl]-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-2-yl}pyridine

• ChemBase ID: 316185
• Molecular Formular: C19H16N8O
• Molecular Mass: 372.38334
• Monoisotopic Mass: 372.14470717
• SMILES: n1c2c([nH]c1c1cnccc1)CCN(C(=O)c1c(c3nnn[nH]3)cccc1)C2
• Canonical SMILES: O=C(c1ccccc1c1[nH]nnn1)N1CCc2c(C1)nc([nH]2)c1cccnc1
• InChI: InChI=1S/C19H16N8O/c28-19(14-6-2-1-5-13(14)18-23-25-26-24-18)27-9-7-15-16(11-27)22-17(21-15)12-4-3-8-20-10-12/h1-6,8,10H,7,9,11H2,(H,21,22)(H,23,24,25,26)
• InChIKey: DLOGBTBYXZYPRJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{5-[2-(1H-1,2,3,4-tetrazol-5-yl)benzoyl]-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-2-yl}pyridine
• IUPAC Traditional name: 3-{5-[2-(1H-1,2,3,4-tetrazol-5-yl)benzoyl]-1H,4H,6H,7H-imidazo[4,5-c]pyridin-2-yl}pyridine
• Synonyms: 2-pyridin-3-yl-5-[2-(1H-tetrazol-5-yl)benzoyl]-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.1531353
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -0.57051337
• LogD (pH = 7.4): -0.82738435
• Log P: -0.44693404
• Molar Refractivity: 125.5794 cm^3
• Polarizability: 39.077175 Å^3
• Polar Surface Area: 116.34 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: -0.22
• LOG S: -3.04
• Polar Surface Area: 116.34 Å^2
• Rotatable Bonds: 3