1-{2-benzyl-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-5-carbonyl}-4-methylpiperazine

• ChemBase ID: 736516
• Molecular Formular: C19H25N5O
• Molecular Mass: 339.4347
• Monoisotopic Mass: 339.20591045
• SMILES: c12n(nc(c1)Cc1ccccc1)CCN(C(=O)N1CCN(CC1)C)C2
• Canonical SMILES: CN1CCN(CC1)C(=O)N1CCn2c(C1)cc(n2)Cc1ccccc1
• InChI: InChI=1S/C19H25N5O/c1-21-7-9-22(10-8-21)19(25)23-11-12-24-18(15-23)14-17(20-24)13-16-5-3-2-4-6-16/h2-6,14H,7-13,15H2,1H3
• InChIKey: KAUAPDDUGDERAD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{2-benzyl-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-5-carbonyl}-4-methylpiperazine
• IUPAC Traditional name: 1-{2-benzyl-4H,6H,7H-pyrazolo[1,5-a]pyrazine-5-carbonyl}-4-methylpiperazine
• Synonyms: 2-benzyl-5-[(4-methylpiperazin-1-yl)carbonyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -0.1672792
• LogD (pH = 7.4): 1.1257265
• Log P: 1.2445093
• Molar Refractivity: 109.5174 cm^3
• Polarizability: 37.473484 Å^3
• Polar Surface Area: 44.61 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 1.61
• LOG S: -3.05
• Polar Surface Area: 44.61 Å^2
• Rotatable Bonds: 2