5-(3-methylquinolin-2-yl)-N-(pyridin-2-ylmethyl)-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxamide

• ChemBase ID: 636129
• Molecular Formular: C23H22N6O
• Molecular Mass: 398.46038
• Monoisotopic Mass: 398.18550935
• SMILES: c1(nn2c(c1)CN(c1nc3c(cc1C)cccc3)CC2)C(=O)NCc1ncccc1
• Canonical SMILES: O=C(c1cc2n(n1)CCN(C2)c1nc2ccccc2cc1C)NCc1ccccn1
• InChI: InChI=1S/C23H22N6O/c1-16-12-17-6-2-3-8-20(17)26-22(16)28-10-11-29-19(15-28)13-21(27-29)23(30)25-14-18-7-4-5-9-24-18/h2-9,12-13H,10-11,14-15H2,1H3,(H,25,30)
• InChIKey: VPKGXLUGMAMHST-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(3-methylquinolin-2-yl)-N-(pyridin-2-ylmethyl)-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxamide
• IUPAC Traditional name: 5-(3-methylquinolin-2-yl)-N-(pyridin-2-ylmethyl)-4H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxamide
• Synonyms: 5-(3-methylquinolin-2-yl)-N-(pyridin-2-ylmethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.901381
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.6167786
• LogD (pH = 7.4): 3.2756617
• Log P: 3.2960718
• Molar Refractivity: 126.7237 cm^3
• Polarizability: 44.333027 Å^3
• Polar Surface Area: 75.94 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: 2.92
• LOG S: -3.3
• Polar Surface Area: 75.94 Å^2
• Rotatable Bonds: 4