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

• ChemBase ID: 595010
• Molecular Formular: C14H19N5O2
• Molecular Mass: 289.33296
• Monoisotopic Mass: 289.15387487
• SMILES: c12nc(c3n[nH]c(c3)COC)[nH]c1CC(CNC2=O)(C)C
• Canonical SMILES: COCc1[nH]nc(c1)c1nc2c([nH]1)CC(CNC2=O)(C)C
• InChI: InChI=1S/C14H19N5O2/c1-14(2)5-10-11(13(20)15-7-14)17-12(16-10)9-4-8(6-21-3)18-19-9/h4H,5-7H2,1-3H3,(H,15,20)(H,16,17)(H,18,19)
• InChIKey: DUYJYHULGWRHJF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 7.5521827
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 0.81360453
• LogD (pH = 7.4): 0.6214257
• Log P: 0.81704944
• Molar Refractivity: 89.2893 cm^3
• Polarizability: 29.946156 Å^3
• Polar Surface Area: 95.69 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: 1.17
• LOG S: -2.31
• Polar Surface Area: 95.69 Å^2
• Rotatable Bonds: 3