2,2-diethyl-4-{5-methyl-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carbonyl}morpholine

• ChemBase ID: 728451
• Molecular Formular: C17H28N4O2
• Molecular Mass: 320.42982
• Monoisotopic Mass: 320.22122616
• SMILES: c1(nn2c(c1)CN(CCC2)C)C(=O)N1CC(OCC1)(CC)CC
• Canonical SMILES: CCC1(CC)OCCN(C1)C(=O)c1nn2c(c1)CN(CCC2)C
• InChI: InChI=1S/C17H28N4O2/c1-4-17(5-2)13-20(9-10-23-17)16(22)15-11-14-12-19(3)7-6-8-21(14)18-15/h11H,4-10,12-13H2,1-3H3
• InChIKey: QYOOCWTUYSBFDJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,2-diethyl-4-{5-methyl-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carbonyl}morpholine
• IUPAC Traditional name: 2,2-diethyl-4-{5-methyl-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carbonyl}morpholine
• Synonyms: 2-[(2,2-diethylmorpholin-4-yl)carbonyl]-5-methyl-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): -0.17041479
• LogD (pH = 7.4): 1.2070575
• Log P: 1.3584774
• Molar Refractivity: 101.9573 cm^3
• Polarizability: 34.608036 Å^3
• Polar Surface Area: 50.6 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: -0.3
• LOG S: -2.59
• Polar Surface Area: 50.6 Å^2
• Rotatable Bonds: 3