2-{[(3-acetylphenyl)formamido]methyl}-N,N-dimethyl-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-5-carboxamide

• ChemBase ID: 783291
• Molecular Formular: C19H23N5O3
• Molecular Mass: 369.41762
• Monoisotopic Mass: 369.18008962
• SMILES: c12n(nc(c1)CNC(=O)c1cc(C(=O)C)ccc1)CCN(C(=O)N(C)C)C2
• Canonical SMILES: O=C(N1CCn2c(C1)cc(n2)CNC(=O)c1cccc(c1)C(=O)C)N(C)C
• InChI: InChI=1S/C19H23N5O3/c1-13(25)14-5-4-6-15(9-14)18(26)20-11-16-10-17-12-23(19(27)22(2)3)7-8-24(17)21-16/h4-6,9-10H,7-8,11-12H2,1-3H3,(H,20,26)
• InChIKey: NOIDRZZDODGLMO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[(3-acetylphenyl)formamido]methyl}-N,N-dimethyl-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-5-carboxamide
• IUPAC Traditional name: 2-{[(3-acetylphenyl)formamido]methyl}-N,N-dimethyl-4H,6H,7H-pyrazolo[1,5-a]pyrazine-5-carboxamide
• Synonyms: 2-{[(3-acetylbenzoyl)amino]methyl}-N,N-dimethyl-6,7-dihydropyrazolo[1,5-a]pyrazine-5(4H)-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.251942
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.13043906
• LogD (pH = 7.4): -0.13041176
• Log P: -0.13041136
• Molar Refractivity: 112.6222 cm^3
• Polarizability: 37.840424 Å^3
• Polar Surface Area: 87.54 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.18
• LOG S: -3.36
• Polar Surface Area: 87.54 Å^2
• Rotatable Bonds: 4