1-methyl-4-{2-[3-oxo-3-(pyrrolidin-1-yl)propyl]-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-5-carbonyl}imidazolidin-2-one

• ChemBase ID: 596811
• Molecular Formular: C18H26N6O3
• Molecular Mass: 374.43744
• Monoisotopic Mass: 374.20663872
• SMILES: C1(NC(=O)N(C1)C)C(=O)N1Cc2n(nc(c2)CCC(=O)N2CCCC2)CC1
• Canonical SMILES: O=C(N1CCn2c(C1)cc(n2)CCC(=O)N1CCCC1)C1NC(=O)N(C1)C
• InChI: InChI=1S/C18H26N6O3/c1-21-12-15(19-18(21)27)17(26)23-8-9-24-14(11-23)10-13(20-24)4-5-16(25)22-6-2-3-7-22/h10,15H,2-9,11-12H2,1H3,(H,19,27)
• InChIKey: LCTIDILBQPYXTF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.210956
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.6307802
• LogD (pH = 7.4): -1.6307335
• Log P: -1.6307323
• Molar Refractivity: 109.3751 cm^3
• Polarizability: 37.425926 Å^3
• Polar Surface Area: 90.78 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: -1.1
• LOG S: -2.3
• Polar Surface Area: 90.78 Å^2
• Rotatable Bonds: 4