4-[5-(2,3-dihydro-1H-inden-2-yl)-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carbonyl]morpholine

• ChemBase ID: 611210
• Molecular Formular: C21H26N4O2
• Molecular Mass: 366.45674
• Monoisotopic Mass: 366.20557609
• SMILES: c1(nn2c(c1)CN(C1Cc3c(C1)cccc3)CCC2)C(=O)N1CCOCC1
• Canonical SMILES: O=C(c1nn2c(c1)CN(CCC2)C1Cc2c(C1)cccc2)N1CCOCC1
• InChI: InChI=1S/C21H26N4O2/c26-21(23-8-10-27-11-9-23)20-14-19-15-24(6-3-7-25(19)22-20)18-12-16-4-1-2-5-17(16)13-18/h1-2,4-5,14,18H,3,6-13,15H2
• InChIKey: HCDVYNXHOXHXNG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[5-(2,3-dihydro-1H-inden-2-yl)-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carbonyl]morpholine
• IUPAC Traditional name: 4-[5-(2,3-dihydro-1H-inden-2-yl)-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carbonyl]morpholine
• Synonyms: 5-(2,3-dihydro-1H-inden-2-yl)-2-(morpholin-4-ylcarbonyl)-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -0.8970697
• LogD (pH = 7.4): 0.8770171
• Log P: 1.7290708
• Molar Refractivity: 116.1997 cm^3
• Polarizability: 39.626526 Å^3
• Polar Surface Area: 50.6 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: 1.32
• LOG S: -3.0
• Polar Surface Area: 50.6 Å^2
• Rotatable Bonds: 2