1-{5-benzyl-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carbonyl}-1,2,3,6-tetrahydropyridine

• ChemBase ID: 711359
• Molecular Formular: C20H24N4O
• Molecular Mass: 336.43076
• Monoisotopic Mass: 336.19501141
• SMILES: c1(nn2c(c1)CN(Cc1ccccc1)CCC2)C(=O)N1CC=CCC1
• Canonical SMILES: O=C(c1nn2c(c1)CN(CCC2)Cc1ccccc1)N1CCC=CC1
• InChI: InChI=1S/C20H24N4O/c25-20(23-11-5-2-6-12-23)19-14-18-16-22(10-7-13-24(18)21-19)15-17-8-3-1-4-9-17/h1-5,8-9,14H,6-7,10-13,15-16H2
• InChIKey: CXEUGSRTHSJPFC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{5-benzyl-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carbonyl}-1,2,3,6-tetrahydropyridine
• IUPAC Traditional name: 1-{5-benzyl-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carbonyl}-3,6-dihydro-2H-pyridine
• Synonyms: 5-benzyl-2-(3,6-dihydropyridin-1(2H)-ylcarbonyl)-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.56958073
• LogD (pH = 7.4): 2.017083
• Log P: 2.2036064
• Molar Refractivity: 112.495 cm^3
• Polarizability: 37.730793 Å^3
• Polar Surface Area: 41.37 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 1.94
• LOG S: -3.31
• Polar Surface Area: 41.37 Å^2
• Rotatable Bonds: 3