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

• ChemBase ID: 766733
• Molecular Formular: C19H16N8O
• Molecular Mass: 372.38334
• Monoisotopic Mass: 372.14470717
• SMILES: N1(C(=O)c2c(c3nnn[nH]3)cccc2)C(c2c(nc[nH]2)CC1)c1ncccc1
• Canonical SMILES: O=C(c1ccccc1c1[nH]nnn1)N1CCc2c(C1c1ccccn1)[nH]cn2
• InChI: InChI=1S/C19H16N8O/c28-19(13-6-2-1-5-12(13)18-23-25-26-24-18)27-10-8-14-16(22-11-21-14)17(27)15-7-3-4-9-20-15/h1-7,9,11,17H,8,10H2,(H,21,22)(H,23,24,25,26)
• InChIKey: YXXQKINAAXRKCM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.150464
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -0.8110817
• LogD (pH = 7.4): -0.6741782
• Log P: -0.7173358
• Molar Refractivity: 114.1475 cm^3
• Polarizability: 38.409275 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: -0.41
• LOG S: -4.03
• Polar Surface Area: 116.34 Å^2
• Rotatable Bonds: 3