5-[2-(4,5-dimethyl-1H-1,3-benzodiazol-2-yl)-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-5-carbonyl]-1,2-dihydropyridin-2-one

• ChemBase ID: 864368
• Molecular Formular: C21H20N6O2
• Molecular Mass: 388.4225
• Monoisotopic Mass: 388.16477391
• SMILES: c1(c2nc3c([nH]2)ccc(c3C)C)nn2c(c1)CN(C(=O)c1c[nH]c(=O)cc1)CC2
• Canonical SMILES: O=C(c1ccc(=O)[nH]c1)N1CCn2c(C1)cc(n2)c1nc2c([nH]1)ccc(c2C)C
• InChI: InChI=1S/C21H20N6O2/c1-12-3-5-16-19(13(12)2)24-20(23-16)17-9-15-11-26(7-8-27(15)25-17)21(29)14-4-6-18(28)22-10-14/h3-6,9-10H,7-8,11H2,1-2H3,(H,22,28)(H,23,24)
• InChIKey: IEQGWAUYUOSOAU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[2-(4,5-dimethyl-1H-1,3-benzodiazol-2-yl)-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-5-carbonyl]-1,2-dihydropyridin-2-one
• IUPAC Traditional name: 5-[2-(4,5-dimethyl-1H-1,3-benzodiazol-2-yl)-4H,6H,7H-pyrazolo[1,5-a]pyrazine-5-carbonyl]-1H-pyridin-2-one
• Synonyms: 5-{[2-(4,5-dimethyl-1H-benzimidazol-2-yl)-6,7-dihydropyrazolo[1,5-a]pyrazin-5(4H)-yl]carbonyl}pyridin-2(1H)-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.432838
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.6486907
• LogD (pH = 7.4): 1.7155664
• Log P: 1.7168562
• Molar Refractivity: 130.8071 cm^3
• Polarizability: 42.301445 Å^3
• Polar Surface Area: 95.91 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.78
• LOG S: -3.56
• Polar Surface Area: 99.67 Å^2
• Rotatable Bonds: 2