2-[4-(1H-imidazol-4-ylmethyl)morpholin-3-yl]-1-{2-methyl-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-5-yl}ethan-1-one

• ChemBase ID: 848806
• Molecular Formular: C17H24N6O2
• Molecular Mass: 344.41146
• Monoisotopic Mass: 344.19607404
• SMILES: c12n(nc(c1)C)CCN(C(=O)CC1N(Cc3nc[nH]c3)CCOC1)C2
• Canonical SMILES: O=C(N1CCn2c(C1)cc(n2)C)CC1COCCN1Cc1c[nH]cn1
• InChI: InChI=1S/C17H24N6O2/c1-13-6-15-10-22(2-3-23(15)20-13)17(24)7-16-11-25-5-4-21(16)9-14-8-18-12-19-14/h6,8,12,16H,2-5,7,9-11H2,1H3,(H,18,19)
• InChIKey: SQUJXEICYYJHEZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[4-(1H-imidazol-4-ylmethyl)morpholin-3-yl]-1-{2-methyl-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-5-yl}ethan-1-one
• IUPAC Traditional name: 2-[4-(1H-imidazol-4-ylmethyl)morpholin-3-yl]-1-{2-methyl-4H,6H,7H-pyrazolo[1,5-a]pyrazin-5-yl}ethanone
• Synonyms: 5-{[4-(1H-imidazol-4-ylmethyl)-3-morpholinyl]acetyl}-2-methyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.908461
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.7308197
• LogD (pH = 7.4): -0.9321303
• Log P: -0.89350384
• Molar Refractivity: 104.1936 cm^3
• Polarizability: 35.720882 Å^3
• Polar Surface Area: 79.28 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: -1.45
• LOG S: -1.78
• Polar Surface Area: 79.28 Å^2
• Rotatable Bonds: 4