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

• ChemBase ID: 586266
• Molecular Formular: C22H20N6
• Molecular Mass: 368.4344
• Monoisotopic Mass: 368.17494467
• SMILES: c1(c2nn3c(c2)CN(Cc2cc(C#N)ccc2)CC3)nc2c(n1C)cccc2
• Canonical SMILES: N#Cc1cccc(c1)CN1CCn2c(C1)cc(n2)c1nc2c(n1C)cccc2
• InChI: InChI=1S/C22H20N6/c1-26-21-8-3-2-7-19(21)24-22(26)20-12-18-15-27(9-10-28(18)25-20)14-17-6-4-5-16(11-17)13-23/h2-8,11-12H,9-10,14-15H2,1H3
• InChIKey: KQXMIHDSWPYYKZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.1104822
• LogD (pH = 7.4): 3.4573004
• Log P: 3.592103
• Molar Refractivity: 130.2836 cm^3
• Polarizability: 43.04424 Å^3
• Polar Surface Area: 62.67 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 3.38
• LOG S: -4.03
• Polar Surface Area: 62.67 Å^2
• Rotatable Bonds: 3