N-butyl-3-{1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-2-yl}benzamide

• ChemBase ID: 864569
• Molecular Formular: C17H22N4O
• Molecular Mass: 298.38278
• Monoisotopic Mass: 298.17936134
• SMILES: n1c([nH]c2c1CNCC2)c1cc(C(=O)NCCCC)ccc1
• Canonical SMILES: CCCCNC(=O)c1cccc(c1)c1nc2c([nH]1)CCNC2
• InChI: InChI=1S/C17H22N4O/c1-2-3-8-19-17(22)13-6-4-5-12(10-13)16-20-14-7-9-18-11-15(14)21-16/h4-6,10,18H,2-3,7-9,11H2,1H3,(H,19,22)(H,20,21)
• InChIKey: QDQXXNVJXNCDPJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.211582
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): -0.9137054
• LogD (pH = 7.4): 0.8118703
• Log P: 1.6487703
• Molar Refractivity: 97.9864 cm^3
• Polarizability: 33.847298 Å^3
• Polar Surface Area: 69.81 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 3
• Log P: 1.58
• LOG S: -2.73
• Polar Surface Area: 69.81 Å^2
• Rotatable Bonds: 5