N-(oxan-4-yl)-3-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}propanamide

• ChemBase ID: 642650
• Molecular Formular: C15H24N4O2
• Molecular Mass: 292.37666
• Monoisotopic Mass: 292.18992603
• SMILES: n12nc(cc1CNCCC2)CCC(=O)NC1CCOCC1
• Canonical SMILES: O=C(NC1CCOCC1)CCc1nn2c(c1)CNCCC2
• InChI: InChI=1S/C15H24N4O2/c20-15(17-12-4-8-21-9-5-12)3-2-13-10-14-11-16-6-1-7-19(14)18-13/h10,12,16H,1-9,11H2,(H,17,20)
• InChIKey: NJCMLLVXBGEGCU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(oxan-4-yl)-3-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}propanamide
• IUPAC Traditional name: N-(oxan-4-yl)-3-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}propanamide
• Synonyms: N-(tetrahydro-2H-pyran-4-yl)-3-(5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl)propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.508247
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -3.793793
• LogD (pH = 7.4): -2.172367
• Log P: -0.8979569
• Molar Refractivity: 91.6625 cm^3
• Polarizability: 31.136045 Å^3
• Polar Surface Area: 68.18 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: -1.29
• LOG S: -1.54
• Polar Surface Area: 68.18 Å^2
• Rotatable Bonds: 4