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

• ChemBase ID: 350236
• Molecular Formular: C21H28N4O2
• Molecular Mass: 368.47262
• Monoisotopic Mass: 368.22122616
• SMILES: n12nc(cc1CNCC2)CCC(=O)NC1c2c(OC(C1)(C)C)ccc(c2)C
• Canonical SMILES: O=C(NC1CC(C)(C)Oc2c1cc(C)cc2)CCc1nn2c(c1)CNCC2
• InChI: InChI=1S/C21H28N4O2/c1-14-4-6-19-17(10-14)18(12-21(2,3)27-19)23-20(26)7-5-15-11-16-13-22-8-9-25(16)24-15/h4,6,10-11,18,22H,5,7-9,12-13H2,1-3H3,(H,23,26)
• InChIKey: JASVBTAZJALBJC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.29606
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.3058592
• LogD (pH = 7.4): 1.3679609
• Log P: 1.8064741
• Molar Refractivity: 116.0622 cm^3
• Polarizability: 40.615505 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: 2.42
• LOG S: -3.95
• Polar Surface Area: 68.18 Å^2
• Rotatable Bonds: 4