2-(3,5-dimethyl-1H-pyrazol-4-yl)-1H,4H,5H,6H,7H,8H-imidazo[4,5-c]azepin-4-one

• ChemBase ID: 423186
• Molecular Formular: C12H15N5O
• Molecular Mass: 245.2804
• Monoisotopic Mass: 245.12766013
• SMILES: c12nc(c3c([nH]nc3C)C)[nH]c1CCCNC2=O
• Canonical SMILES: O=C1NCCCc2c1nc([nH]2)c1c(C)n[nH]c1C
• InChI: InChI=1S/C12H15N5O/c1-6-9(7(2)17-16-6)11-14-8-4-3-5-13-12(18)10(8)15-11/h3-5H2,1-2H3,(H,13,18)(H,14,15)(H,16,17)
• InChIKey: GXAKDGXCMYPXLB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3,5-dimethyl-1H-pyrazol-4-yl)-1H,4H,5H,6H,7H,8H-imidazo[4,5-c]azepin-4-one
• IUPAC Traditional name: 2-(3,5-dimethyl-1H-pyrazol-4-yl)-1H,5H,6H,7H,8H-imidazo[4,5-c]azepin-4-one
• Synonyms: 2-(3,5-dimethyl-1H-pyrazol-4-yl)-5,6,7,8-tetrahydroimidazo[4,5-c]azepin-4(1H)-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.365452
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 0.2213384
• LogD (pH = 7.4): 0.18443635
• Log P: 0.22337905
• Molar Refractivity: 79.0882 cm^3
• Polarizability: 25.403193 Å^3
• Polar Surface Area: 86.46 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 3
• Log P: 0.08
• LOG S: -2.5
• Polar Surface Area: 86.46 Å^2
• Rotatable Bonds: 1