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

• ChemBase ID: 476805
• Molecular Formular: C16H17N3O
• Molecular Mass: 267.32568
• Monoisotopic Mass: 267.13716218
• SMILES: N1(C(=O)C2c3c(CC2)cccc3)Cc2c([nH]cn2)CC1
• Canonical SMILES: O=C(C1CCc2c1cccc2)N1CCc2c(C1)nc[nH]2
• InChI: InChI=1S/C16H17N3O/c20-16(13-6-5-11-3-1-2-4-12(11)13)19-8-7-14-15(9-19)18-10-17-14/h1-4,10,13H,5-9H2,(H,17,18)
• InChIKey: DDNHVNSPGSUMAA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.444834
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.7314448
• LogD (pH = 7.4): 1.2460773
• Log P: 1.2627485
• Molar Refractivity: 77.1374 cm^3
• Polarizability: 29.367504 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: 1.48
• LOG S: -2.41
• Polar Surface Area: 48.99 Å^2
• Rotatable Bonds: 1