4-[5-(1-cyclohexyl-1H-1,2,3-triazole-4-carbonyl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-4-yl]pyridine

• ChemBase ID: 414756
• Molecular Formular: C20H23N7O
• Molecular Mass: 377.44292
• Monoisotopic Mass: 377.19640839
• SMILES: N1(C(=O)c2nnn(c2)C2CCCCC2)C(c2c([nH]cn2)CC1)c1ccncc1
• Canonical SMILES: O=C(N1CCc2c(C1c1ccncc1)nc[nH]2)c1nnn(c1)C1CCCCC1
• InChI: InChI=1S/C20H23N7O/c28-20(17-12-27(25-24-17)15-4-2-1-3-5-15)26-11-8-16-18(23-13-22-16)19(26)14-6-9-21-10-7-14/h6-7,9-10,12-13,15,19H,1-5,8,11H2,(H,22,23)
• InChIKey: FFJPKTIMJFIABA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[5-(1-cyclohexyl-1H-1,2,3-triazole-4-carbonyl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-4-yl]pyridine
• IUPAC Traditional name: 4-[5-(1-cyclohexyl-1,2,3-triazole-4-carbonyl)-1H,4H,6H,7H-imidazo[4,5-c]pyridin-4-yl]pyridine
• Synonyms: 5-[(1-cyclohexyl-1H-1,2,3-triazol-4-yl)carbonyl]-4-(4-pyridinyl)-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.332548
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.0947902
• LogD (pH = 7.4): 1.6278305
• Log P: 1.6407634
• Molar Refractivity: 115.3761 cm^3
• Polarizability: 39.258537 Å^3
• Polar Surface Area: 92.59 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: -0.64
• LOG S: -1.42
• Polar Surface Area: 92.59 Å^2
• Rotatable Bonds: 3