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

• ChemBase ID: 549034
• Molecular Formular: C12H15N5O2
• Molecular Mass: 261.2798
• Monoisotopic Mass: 261.12257475
• SMILES: c12nc(c3n[nH]c(c3)COC)[nH]c1CCCNC2=O
• Canonical SMILES: COCc1[nH]nc(c1)c1nc2c([nH]1)CCCNC2=O
• InChI: InChI=1S/C12H15N5O2/c1-19-6-7-5-9(17-16-7)11-14-8-3-2-4-13-12(18)10(8)15-11/h5H,2-4,6H2,1H3,(H,13,18)(H,14,15)(H,16,17)
• InChIKey: XSTGAZXXESRIJB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 7.564013
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 0.070719905
• LogD (pH = 7.4): -0.117626026
• Log P: 0.07407574
• Molar Refractivity: 80.4196 cm^3
• Polarizability: 26.280018 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: 0.13
• LOG S: -1.49
• Polar Surface Area: 95.69 Å^2
• Rotatable Bonds: 3