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

• ChemBase ID: 527211
• Molecular Formular: C18H24N6O2
• Molecular Mass: 356.42216
• Monoisotopic Mass: 356.19607404
• SMILES: c12n(nc(c1)CNC(=O)CCc1cnccc1)CCN(C(=O)N(C)C)C2
• Canonical SMILES: O=C(CCc1cccnc1)NCc1nn2c(c1)CN(CC2)C(=O)N(C)C
• InChI: InChI=1S/C18H24N6O2/c1-22(2)18(26)23-8-9-24-16(13-23)10-15(21-24)12-20-17(25)6-5-14-4-3-7-19-11-14/h3-4,7,10-11H,5-6,8-9,12-13H2,1-2H3,(H,20,25)
• InChIKey: VZICESQMXQMNEX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.103138
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.57293665
• LogD (pH = 7.4): -0.4823198
• Log P: -0.48099726
• Molar Refractivity: 108.7149 cm^3
• Polarizability: 37.093346 Å^3
• Polar Surface Area: 83.36 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: -1.12
• LOG S: -0.85
• Polar Surface Area: 83.36 Å^2
• Rotatable Bonds: 5