2-{2-[(4-methylphenyl)carbamoyl]ethyl}-N-(propan-2-yl)-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-5-carboxamide

• ChemBase ID: 769941
• Molecular Formular: C20H27N5O2
• Molecular Mass: 369.46068
• Monoisotopic Mass: 369.21647513
• SMILES: c12n(nc(c1)CCC(=O)Nc1ccc(cc1)C)CCN(C(=O)NC(C)C)C2
• Canonical SMILES: CC(NC(=O)N1CCn2c(C1)cc(n2)CCC(=O)Nc1ccc(cc1)C)C
• InChI: InChI=1S/C20H27N5O2/c1-14(2)21-20(27)24-10-11-25-18(13-24)12-17(23-25)8-9-19(26)22-16-6-4-15(3)5-7-16/h4-7,12,14H,8-11,13H2,1-3H3,(H,21,27)(H,22,26)
• InChIKey: IOMAUAAPAHDIHC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{2-[(4-methylphenyl)carbamoyl]ethyl}-N-(propan-2-yl)-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-5-carboxamide
• IUPAC Traditional name: N-isopropyl-2-{2-[(4-methylphenyl)carbamoyl]ethyl}-4H,6H,7H-pyrazolo[1,5-a]pyrazine-5-carboxamide
• Synonyms: N-isopropyl-2-{3-[(4-methylphenyl)amino]-3-oxopropyl}-6,7-dihydropyrazolo[1,5-a]pyrazine-5(4H)-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.371088
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.885295
• LogD (pH = 7.4): 1.8853422
• Log P: 1.8853428
• Molar Refractivity: 117.2279 cm^3
• Polarizability: 39.725426 Å^3
• Polar Surface Area: 79.26 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 1.73
• LOG S: -3.37
• Polar Surface Area: 79.26 Å^2
• Rotatable Bonds: 5