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

• ChemBase ID: 332211
• Molecular Formular: C19H28N6O2
• Molecular Mass: 372.46462
• Monoisotopic Mass: 372.22737417
• SMILES: n1(nc(c(c1C)C(=O)C)C)CC(=O)N1Cc2n(nc(c2)CN(CC)C)CC1
• Canonical SMILES: CCN(Cc1nn2c(c1)CN(CC2)C(=O)Cn1nc(c(c1C)C(=O)C)C)C
• InChI: InChI=1S/C19H28N6O2/c1-6-22(5)10-16-9-17-11-23(7-8-24(17)21-16)18(27)12-25-14(3)19(15(4)26)13(2)20-25/h9H,6-8,10-12H2,1-5H3
• InChIKey: DNZOZIQHLJHCHY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-acetyl-3,5-dimethyl-1H-pyrazol-1-yl)-1-(2-{[ethyl(methyl)amino]methyl}-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-{[ethyl(methyl)amino]methyl}-4H,6H,7H-pyrazolo[1,5-a]pyrazin-5-yl)ethanone
• Synonyms: 1-(1-{2-[2-{[ethyl(methyl)amino]methyl}-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: 5
• H Donor: 0
• LogD (pH = 5.5): -2.2538986
• LogD (pH = 7.4): -0.6375588
• Log P: -0.31143633
• Molar Refractivity: 126.9992 cm^3
• Polarizability: 39.400295 Å^3
• Polar Surface Area: 76.26 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 0.49
• LOG S: -2.33
• Polar Surface Area: 76.26 Å^2
• Rotatable Bonds: 6