4-{1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-4-yl}-1-(prop-2-en-1-yl)-1H-pyrazole

• ChemBase ID: 746372
• Molecular Formular: C12H15N5
• Molecular Mass: 229.281
• Monoisotopic Mass: 229.13274551
• SMILES: c1(C2c3nc[nH]c3CCN2)cn(nc1)CC=C
• Canonical SMILES: C=CCn1ncc(c1)C1NCCc2c1nc[nH]2
• InChI: InChI=1S/C12H15N5/c1-2-5-17-7-9(6-16-17)11-12-10(3-4-13-11)14-8-15-12/h2,6-8,11,13H,1,3-5H2,(H,14,15)
• InChIKey: HEDYPXJPVKMGOI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-4-yl}-1-(prop-2-en-1-yl)-1H-pyrazole
• IUPAC Traditional name: 4-{1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-4-yl}-1-(prop-2-en-1-yl)pyrazole
• Synonyms: 4-(1-allyl-1H-pyrazol-4-yl)-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.942729
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.0188721
• LogD (pH = 7.4): 0.16416766
• Log P: 0.32132396
• Molar Refractivity: 77.4601 cm^3
• Polarizability: 25.061178 Å^3
• Polar Surface Area: 58.53 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: -0.36
• LOG S: -0.87
• Polar Surface Area: 58.53 Å^2
• Rotatable Bonds: 3