2-(4-acetyl-3,5-dimethyl-1H-pyrazol-1-yl)-1-{2-benzyl-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-5-yl}ethan-1-one

• ChemBase ID: 784137
• Molecular Formular: C22H25N5O2
• Molecular Mass: 391.4662
• Monoisotopic Mass: 391.20082507
• SMILES: n1(nc(c(c1C)C(=O)C)C)CC(=O)N1Cc2n(nc(c2)Cc2ccccc2)CC1
• Canonical SMILES: O=C(N1CCn2c(C1)cc(n2)Cc1ccccc1)Cn1nc(c(c1C)C(=O)C)C
• InChI: InChI=1S/C22H25N5O2/c1-15-22(17(3)28)16(2)27(23-15)14-21(29)25-9-10-26-20(13-25)12-19(24-26)11-18-7-5-4-6-8-18/h4-8,12H,9-11,13-14H2,1-3H3
• InChIKey: ZIMWLRHAIMSTLB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-acetyl-3,5-dimethyl-1H-pyrazol-1-yl)-1-{2-benzyl-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-5-yl}ethan-1-one
• IUPAC Traditional name: 2-(4-acetyl-3,5-dimethylpyrazol-1-yl)-1-{2-benzyl-4H,6H,7H-pyrazolo[1,5-a]pyrazin-5-yl}ethanone
• Synonyms: 1-{1-[2-(2-benzyl-6,7-dihydropyrazolo[1,5-a]pyrazin-5(4H)-yl)-2-oxoethyl]-3,5-dimethyl-1H-pyrazol-4-yl}ethanone

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.319859
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.2737923
• LogD (pH = 7.4): 1.2745869
• Log P: 1.274597
• Molar Refractivity: 133.5435 cm^3
• Polarizability: 41.849243 Å^3
• Polar Surface Area: 73.02 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.18
• LOG S: -3.92
• Polar Surface Area: 73.02 Å^2
• Rotatable Bonds: 5