6-(3-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}propanoyl)-1H,2H,3H,4H,5H,6H,7H,8H-pyrazolo[3,4-d]azepin-3-one

• ChemBase ID: 739681
• Molecular Formular: C16H22N6O2
• Molecular Mass: 330.38488
• Monoisotopic Mass: 330.18042397
• SMILES: c12c(=O)[nH][nH]c1CCN(C(=O)CCc1nn3c(c1)CNCC3)CC2
• Canonical SMILES: O=C(N1CCc2c(CC1)[nH][nH]c2=O)CCc1nn2c(c1)CNCC2
• InChI: InChI=1S/C16H22N6O2/c23-15(2-1-11-9-12-10-17-5-8-22(12)20-11)21-6-3-13-14(4-7-21)18-19-16(13)24/h9,17H,1-8,10H2,(H2,18,19,24)
• InChIKey: QYNVGTJDQMFRIL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-(3-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}propanoyl)-1H,2H,3H,4H,5H,6H,7H,8H-pyrazolo[3,4-d]azepin-3-one
• IUPAC Traditional name: 6-(3-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}propanoyl)-1H,2H,4H,5H,7H,8H-pyrazolo[3,4-d]azepin-3-one
• Synonyms: 6-[3-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-yl)propanoyl]-1,4,5,6,7,8-hexahydropyrazolo[3,4-d]azepin-3(2H)-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.950949
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -3.9588566
• LogD (pH = 7.4): -2.285146
• Log P: -1.846539
• Molar Refractivity: 111.4523 cm^3
• Polarizability: 33.69367 Å^3
• Polar Surface Area: 91.29 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: -0.56
• LOG S: -2.44
• Polar Surface Area: 98.81 Å^2
• Rotatable Bonds: 3