4-{1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-4-yl}-1-(4-methoxyphenyl)-5-methyl-1H-pyrazole

• ChemBase ID: 445018
• Molecular Formular: C17H19N5O
• Molecular Mass: 309.36566
• Monoisotopic Mass: 309.15896025
• SMILES: c1(c(n(nc1)c1ccc(cc1)OC)C)C1c2nc[nH]c2CCN1
• Canonical SMILES: COc1ccc(cc1)n1ncc(c1C)C1NCCc2c1nc[nH]2
• InChI: InChI=1S/C17H19N5O/c1-11-14(16-17-15(7-8-18-16)19-10-20-17)9-21-22(11)12-3-5-13(23-2)6-4-12/h3-6,9-10,16,18H,7-8H2,1-2H3,(H,19,20)
• InChIKey: YFGTYLJLQTZGFK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.942601
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.08096854
• LogD (pH = 7.4): 1.123224
• Log P: 1.2899226
• Molar Refractivity: 89.3686 cm^3
• Polarizability: 34.326492 Å^3
• Polar Surface Area: 67.76 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.27
• LOG S: -1.53
• Polar Surface Area: 67.76 Å^2
• Rotatable Bonds: 3