N-phenyl-5-[1-(prop-2-en-1-yl)pyrrolidine-2-carbonyl]-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxamide

• ChemBase ID: 862974
• Molecular Formular: C21H25N5O2
• Molecular Mass: 379.4555
• Monoisotopic Mass: 379.20082507
• SMILES: c1(nn2c(c1)CN(C(=O)C1N(CC=C)CCC1)CC2)C(=O)Nc1ccccc1
• Canonical SMILES: C=CCN1CCCC1C(=O)N1CCn2c(C1)cc(n2)C(=O)Nc1ccccc1
• InChI: InChI=1S/C21H25N5O2/c1-2-10-24-11-6-9-19(24)21(28)25-12-13-26-17(15-25)14-18(23-26)20(27)22-16-7-4-3-5-8-16/h2-5,7-8,14,19H,1,6,9-13,15H2,(H,22,27)
• InChIKey: XXDPJQDRWSQGKI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-phenyl-5-[1-(prop-2-en-1-yl)pyrrolidine-2-carbonyl]-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxamide
• IUPAC Traditional name: N-phenyl-5-[1-(prop-2-en-1-yl)pyrrolidine-2-carbonyl]-4H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxamide
• Synonyms: 5-[(1-allylpyrrolidin-2-yl)carbonyl]-N-phenyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.548408
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.040379073
• LogD (pH = 7.4): 1.6795332
• Log P: 2.0361104
• Molar Refractivity: 120.7233 cm^3
• Polarizability: 41.04938 Å^3
• Polar Surface Area: 70.47 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.1
• LOG S: -3.76
• Polar Surface Area: 70.47 Å^2
• Rotatable Bonds: 5