6-[(6-hydroxy-1,4-oxazepan-6-yl)methyl]-1H,2H,3H,4H,5H,6H,7H,8H-pyrazolo[3,4-d]azepin-3-one

• ChemBase ID: 637884
• Molecular Formular: C13H22N4O3
• Molecular Mass: 282.33878
• Monoisotopic Mass: 282.16919058
• SMILES: c12c(=O)[nH][nH]c1CCN(CC1(O)CNCCOC1)CC2
• Canonical SMILES: O=c1[nH][nH]c2c1CCN(CC2)CC1(O)CNCCOC1
• InChI: InChI=1S/C13H22N4O3/c18-12-10-1-4-17(5-2-11(10)15-16-12)8-13(19)7-14-3-6-20-9-13/h14,19H,1-9H2,(H2,15,16,18)
• InChIKey: UJGJJRSDLUZNKY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-[(6-hydroxy-1,4-oxazepan-6-yl)methyl]-1H,2H,3H,4H,5H,6H,7H,8H-pyrazolo[3,4-d]azepin-3-one
• IUPAC Traditional name: 6-[(6-hydroxy-1,4-oxazepan-6-yl)methyl]-1H,2H,4H,5H,7H,8H-pyrazolo[3,4-d]azepin-3-one
• Synonyms: 6-[(6-hydroxy-1,4-oxazepan-6-yl)methyl]-1,4,5,6,7,8-hexahydropyrazolo[3,4-d]azepin-3(2H)-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.200715
• H Acceptors: 6
• H Donor: 4
• LogD (pH = 5.5): -7.2237415
• LogD (pH = 7.4): -4.533445
• Log P: -2.3994017
• Molar Refractivity: 85.8731 cm^3
• Polarizability: 29.002821 Å^3
• Polar Surface Area: 85.86 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 4
• Log P: -0.16
• LOG S: -0.27
• Polar Surface Area: 93.38 Å^2
• Rotatable Bonds: 2