2-{2-benzyl-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-5-yl}-N-tert-butylbutanamide

• ChemBase ID: 495127
• Molecular Formular: C21H30N4O
• Molecular Mass: 354.4891
• Monoisotopic Mass: 354.2419616
• SMILES: c12n(nc(c1)Cc1ccccc1)CCN(C2)C(C(=O)NC(C)(C)C)CC
• Canonical SMILES: CCC(N1CCn2c(C1)cc(n2)Cc1ccccc1)C(=O)NC(C)(C)C
• InChI: InChI=1S/C21H30N4O/c1-5-19(20(26)22-21(2,3)4)24-11-12-25-18(15-24)14-17(23-25)13-16-9-7-6-8-10-16/h6-10,14,19H,5,11-13,15H2,1-4H3,(H,22,26)
• InChIKey: ZQTCJOWUVQTIBH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{2-benzyl-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-5-yl}-N-tert-butylbutanamide
• IUPAC Traditional name: 2-{2-benzyl-4H,6H,7H-pyrazolo[1,5-a]pyrazin-5-yl}-N-tert-butylbutanamide
• Synonyms: 2-(2-benzyl-6,7-dihydropyrazolo[1,5-a]pyrazin-5(4H)-yl)-N-(tert-butyl)butanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.223862
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.579411
• LogD (pH = 7.4): 3.0842993
• Log P: 3.0966518
• Molar Refractivity: 116.353 cm^3
• Polarizability: 40.675426 Å^3
• Polar Surface Area: 50.16 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.49
• LOG S: -4.76
• Polar Surface Area: 50.16 Å^2
• Rotatable Bonds: 6