5-(1,2,3,4-tetrahydronaphthalene-2-carbonyl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine

• ChemBase ID: 420590
• Molecular Formular: C17H19N3O
• Molecular Mass: 281.35226
• Monoisotopic Mass: 281.15281224
• SMILES: N1(C(=O)C2Cc3c(CC2)cccc3)Cc2c([nH]cn2)CC1
• Canonical SMILES: O=C(N1CCc2c(C1)nc[nH]2)C1CCc2c(C1)cccc2
• InChI: InChI=1S/C17H19N3O/c21-17(20-8-7-15-16(10-20)19-11-18-15)14-6-5-12-3-1-2-4-13(12)9-14/h1-4,11,14H,5-10H2,(H,18,19)
• InChIKey: MSISNACIKSQLLM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(1,2,3,4-tetrahydronaphthalene-2-carbonyl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine
• IUPAC Traditional name: 5-(1,2,3,4-tetrahydronaphthalene-2-carbonyl)-1H,4H,6H,7H-imidazo[4,5-c]pyridine
• Synonyms: 5-(1,2,3,4-tetrahydronaphthalen-2-ylcarbonyl)-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.444836
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.1760113
• LogD (pH = 7.4): 1.6906458
• Log P: 1.7073172
• Molar Refractivity: 81.7384 cm^3
• Polarizability: 31.211187 Å^3
• Polar Surface Area: 48.99 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 2.06
• LOG S: -3.01
• Polar Surface Area: 48.99 Å^2
• Rotatable Bonds: 1