2-{[2-(1H-1,3-benzodiazol-2-yl)-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-5-yl]methyl}benzonitrile

• ChemBase ID: 617241
• Molecular Formular: C22H20N6
• Molecular Mass: 368.4344
• Monoisotopic Mass: 368.17494467
• SMILES: c1(c2nc3c([nH]2)cccc3)nn2c(c1)CN(Cc1c(C#N)cccc1)CCC2
• Canonical SMILES: N#Cc1ccccc1CN1CCCn2c(C1)cc(n2)c1nc2c([nH]1)cccc2
• InChI: InChI=1S/C22H20N6/c23-13-16-6-1-2-7-17(16)14-27-10-5-11-28-18(15-27)12-21(26-28)22-24-19-8-3-4-9-20(19)25-22/h1-4,6-9,12H,5,10-11,14-15H2,(H,24,25)
• InChIKey: WTMDXQNDRMRVJB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[2-(1H-1,3-benzodiazol-2-yl)-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-5-yl]methyl}benzonitrile
• IUPAC Traditional name: 2-{[2-(1H-1,3-benzodiazol-2-yl)-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-5-yl]methyl}benzonitrile
• Synonyms: 2-{[2-(1H-benzimidazol-2-yl)-7,8-dihydro-4H-pyrazolo[1,5-a][1,4]diazepin-5(6H)-yl]methyl}benzonitrile

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.216491
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.2680519
• LogD (pH = 7.4): 3.3612545
• Log P: 3.4283867
• Molar Refractivity: 130.2523 cm^3
• Polarizability: 43.12779 Å^3
• Polar Surface Area: 73.53 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.56
• LOG S: -4.18
• Polar Surface Area: 73.53 Å^2
• Rotatable Bonds: 3