N,N-dimethyl-2-[(2-methyl-2-phenylpropanamido)methyl]-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-5-carboxamide

• ChemBase ID: 854017
• Molecular Formular: C20H27N5O2
• Molecular Mass: 369.46068
• Monoisotopic Mass: 369.21647513
• SMILES: c12n(nc(c1)CNC(=O)C(c1ccccc1)(C)C)CCN(C(=O)N(C)C)C2
• Canonical SMILES: O=C(N1CCn2c(C1)cc(n2)CNC(=O)C(c1ccccc1)(C)C)N(C)C
• InChI: InChI=1S/C20H27N5O2/c1-20(2,15-8-6-5-7-9-15)18(26)21-13-16-12-17-14-24(19(27)23(3)4)10-11-25(17)22-16/h5-9,12H,10-11,13-14H2,1-4H3,(H,21,26)
• InChIKey: PWTPGSACYZITSU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N,N-dimethyl-2-[(2-methyl-2-phenylpropanamido)methyl]-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-5-carboxamide
• IUPAC Traditional name: N,N-dimethyl-2-[(2-methyl-2-phenylpropanamido)methyl]-4H,6H,7H-pyrazolo[1,5-a]pyrazine-5-carboxamide
• Synonyms: N,N-dimethyl-2-{[(2-methyl-2-phenylpropanoyl)amino]methyl}-6,7-dihydropyrazolo[1,5-a]pyrazine-5(4H)-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.921264
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.3910794
• LogD (pH = 7.4): 1.3911066
• Log P: 1.3911071
• Molar Refractivity: 115.3463 cm^3
• Polarizability: 39.809265 Å^3
• Polar Surface Area: 70.47 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 0.57
• LOG S: -2.38
• Polar Surface Area: 70.47 Å^2
• Rotatable Bonds: 4