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

• ChemBase ID: 315292
• Molecular Formular: C22H18N6O
• Molecular Mass: 382.41792
• Monoisotopic Mass: 382.15420923
• SMILES: c1(c2nn3c(c2)CN(C(=O)c2c(C#N)cccc2)CC3)nc2c(n1C)cccc2
• Canonical SMILES: N#Cc1ccccc1C(=O)N1CCn2c(C1)cc(n2)c1nc2c(n1C)cccc2
• InChI: InChI=1S/C22H18N6O/c1-26-20-9-5-4-8-18(20)24-21(26)19-12-16-14-27(10-11-28(16)25-19)22(29)17-7-3-2-6-15(17)13-23/h2-9,12H,10-11,14H2,1H3
• InChIKey: GTOYIAFNFCCNAH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.938544
• LogD (pH = 7.4): 2.948569
• Log P: 2.9486985
• Molar Refractivity: 130.6127 cm^3
• Polarizability: 42.549854 Å^3
• Polar Surface Area: 79.74 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.67
• LOG S: -4.53
• Polar Surface Area: 79.74 Å^2
• Rotatable Bonds: 2