N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-3-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}propanamide

• ChemBase ID: 406195
• Molecular Formular: C19H24N4O3
• Molecular Mass: 356.41886
• Monoisotopic Mass: 356.18484065
• SMILES: n12nc(cc1CNCC2)CCC(=O)NCc1cc2c(OCCCO2)cc1
• Canonical SMILES: O=C(CCc1nn2c(c1)CNCC2)NCc1ccc2c(c1)OCCCO2
• InChI: InChI=1S/C19H24N4O3/c24-19(5-3-15-11-16-13-20-6-7-23(16)22-15)21-12-14-2-4-17-18(10-14)26-9-1-8-25-17/h2,4,10-11,20H,1,3,5-9,12-13H2,(H,21,24)
• InChIKey: WLGGTNGTVYLARL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-3-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}propanamide
• IUPAC Traditional name: N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-3-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}propanamide
• Synonyms: N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-3-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-yl)propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.113421
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.7338706
• LogD (pH = 7.4): -0.060050514
• Log P: 0.37846264
• Molar Refractivity: 108.757 cm^3
• Polarizability: 37.70303 Å^3
• Polar Surface Area: 77.41 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 0.01
• LOG S: -3.12
• Polar Surface Area: 77.41 Å^2
• Rotatable Bonds: 5