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

• ChemBase ID: 747478
• Molecular Formular: C18H22N4O3S
• Molecular Mass: 374.45728
• Monoisotopic Mass: 374.14126158
• SMILES: n12nc(cc1CNCC2)CNC(=O)CCSc1cc2c(OCCO2)cc1
• Canonical SMILES: O=C(NCc1nn2c(c1)CNCC2)CCSc1ccc2c(c1)OCCO2
• InChI: InChI=1S/C18H22N4O3S/c23-18(20-11-13-9-14-12-19-4-5-22(14)21-13)3-8-26-15-1-2-16-17(10-15)25-7-6-24-16/h1-2,9-10,19H,3-8,11-12H2,(H,20,23)
• InChIKey: UTYNMBVOIQAAPL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.804276
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.4117609
• LogD (pH = 7.4): 0.25656694
• Log P: 0.6831771
• Molar Refractivity: 111.4767 cm^3
• Polarizability: 38.915913 Å^3
• Polar Surface Area: 77.41 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 0.53
• LOG S: -2.38
• Polar Surface Area: 77.41 Å^2
• Rotatable Bonds: 6