3-{2-[3-oxo-3-(pyrrolidin-1-yl)propyl]-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-5-yl}propanamide

• ChemBase ID: 447629
• Molecular Formular: C16H25N5O2
• Molecular Mass: 319.402
• Monoisotopic Mass: 319.20082507
• SMILES: n12c(cc(n1)CCC(=O)N1CCCC1)CN(CCC(=O)N)CC2
• Canonical SMILES: NC(=O)CCN1CCn2c(C1)cc(n2)CCC(=O)N1CCCC1
• InChI: InChI=1S/C16H25N5O2/c17-15(22)5-8-19-9-10-21-14(12-19)11-13(18-21)3-4-16(23)20-6-1-2-7-20/h11H,1-10,12H2,(H2,17,22)
• InChIKey: FZAUIQRNVIOBPG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{2-[3-oxo-3-(pyrrolidin-1-yl)propyl]-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-5-yl}propanamide
• IUPAC Traditional name: 3-{2-[3-oxo-3-(pyrrolidin-1-yl)propyl]-4H,6H,7H-pyrazolo[1,5-a]pyrazin-5-yl}propanamide
• Synonyms: 3-[2-[3-oxo-3-(1-pyrrolidinyl)propyl]-6,7-dihydropyrazolo[1,5-a]pyrazin-5(4H)-yl]propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.963749
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -3.2390566
• LogD (pH = 7.4): -1.5172613
• Log P: -0.9985278
• Molar Refractivity: 98.6602 cm^3
• Polarizability: 33.50634 Å^3
• Polar Surface Area: 84.46 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: -1.65
• LOG S: -1.43
• Polar Surface Area: 84.46 Å^2
• Rotatable Bonds: 6