1-[(3-{1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-5-carbonyl}phenyl)methyl]-1H-pyrazole

• ChemBase ID: 485087
• Molecular Formular: C17H17N5O
• Molecular Mass: 307.34978
• Monoisotopic Mass: 307.14331019
• SMILES: N1(C(=O)c2cc(Cn3nccc3)ccc2)Cc2c([nH]cn2)CC1
• Canonical SMILES: O=C(N1CCc2c(C1)nc[nH]2)c1cccc(c1)Cn1cccn1
• InChI: InChI=1S/C17H17N5O/c23-17(21-8-5-15-16(11-21)19-12-18-15)14-4-1-3-13(9-14)10-22-7-2-6-20-22/h1-4,6-7,9,12H,5,8,10-11H2,(H,18,19)
• InChIKey: SCJNWVKSVKPZJR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(3-{1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-5-carbonyl}phenyl)methyl]-1H-pyrazole
• IUPAC Traditional name: 1-[(3-{1H,4H,6H,7H-imidazo[4,5-c]pyridine-5-carbonyl}phenyl)methyl]pyrazole
• Synonyms: 5-[3-(1H-pyrazol-1-ylmethyl)benzoyl]-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.444684
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.31093317
• LogD (pH = 7.4): 0.82557046
• Log P: 0.84223455
• Molar Refractivity: 98.7885 cm^3
• Polarizability: 32.525803 Å^3
• Polar Surface Area: 66.81 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: -0.49
• LOG S: -2.33
• Polar Surface Area: 66.81 Å^2
• Rotatable Bonds: 3