1-{2-[3-(morpholin-4-yl)azetidine-1-carbonyl]-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-5-yl}ethan-1-one

• ChemBase ID: 742093
• Molecular Formular: C17H25N5O3
• Molecular Mass: 347.4121
• Monoisotopic Mass: 347.19573969
• SMILES: c1(nn2c(c1)CN(C(=O)C)CCC2)C(=O)N1CC(C1)N1CCOCC1
• Canonical SMILES: CC(=O)N1CCCn2c(C1)cc(n2)C(=O)N1CC(C1)N1CCOCC1
• InChI: InChI=1S/C17H25N5O3/c1-13(23)20-3-2-4-22-14(10-20)9-16(18-22)17(24)21-11-15(12-21)19-5-7-25-8-6-19/h9,15H,2-8,10-12H2,1H3
• InChIKey: JRPHRNYLSYEHSZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{2-[3-(morpholin-4-yl)azetidine-1-carbonyl]-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-5-yl}ethan-1-one
• IUPAC Traditional name: 1-{2-[3-(morpholin-4-yl)azetidine-1-carbonyl]-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-5-yl}ethanone
• Synonyms: 5-acetyl-2-[(3-morpholin-4-ylazetidin-1-yl)carbonyl]-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -1.4210924
• LogD (pH = 7.4): -1.2525716
• Log P: -1.2499381
• Molar Refractivity: 103.8438 cm^3
• Polarizability: 35.2256 Å^3
• Polar Surface Area: 70.91 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: -3.14
• LOG S: -0.36
• Polar Surface Area: 70.91 Å^2
• Rotatable Bonds: 2