2-(5-amino-3-methyl-1H-pyrazol-1-yl)-1-[2-(1H-pyrazol-4-yl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-5-yl]ethan-1-one

• ChemBase ID: 664927
• Molecular Formular: C15H18N8O
• Molecular Mass: 326.35642
• Monoisotopic Mass: 326.16035724
• SMILES: n1(c(cc(n1)C)N)CC(=O)N1Cc2nc([nH]c2CC1)c1c[nH]nc1
• Canonical SMILES: O=C(N1CCc2c(C1)nc([nH]2)c1c[nH]nc1)Cn1nc(cc1N)C
• InChI: InChI=1S/C15H18N8O/c1-9-4-13(16)23(21-9)8-14(24)22-3-2-11-12(7-22)20-15(19-11)10-5-17-18-6-10/h4-6H,2-3,7-8,16H2,1H3,(H,17,18)(H,19,20)
• InChIKey: ZIAIQGDQZBFTTN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(5-amino-3-methyl-1H-pyrazol-1-yl)-1-[2-(1H-pyrazol-4-yl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-5-yl]ethan-1-one
• IUPAC Traditional name: 2-(5-amino-3-methylpyrazol-1-yl)-1-[2-(1H-pyrazol-4-yl)-1H,4H,6H,7H-imidazo[4,5-c]pyridin-5-yl]ethanone
• Synonyms: 3-methyl-1-{2-oxo-2-[2-(1H-pyrazol-4-yl)-1,4,6,7-tetrahydro-5H-imidazo[4,5-c]pyridin-5-yl]ethyl}-1H-pyrazol-5-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.113612
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -1.4736875
• LogD (pH = 7.4): -1.3431007
• Log P: -1.3411487
• Molar Refractivity: 110.3385 cm^3
• Polarizability: 33.24255 Å^3
• Polar Surface Area: 121.51 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: -0.21
• LOG S: -2.71
• Polar Surface Area: 121.51 Å^2
• Rotatable Bonds: 3