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

• ChemBase ID: 827221
• Molecular Formular: C22H30N4O
• Molecular Mass: 366.4998
• Monoisotopic Mass: 366.2419616
• SMILES: n12nc(cc1CNCC2)CCC(=O)NC(CC1Cc2c(C1)cccc2)(C)C
• Canonical SMILES: O=C(NC(CC1Cc2c(C1)cccc2)(C)C)CCc1nn2c(c1)CNCC2
• InChI: InChI=1S/C22H30N4O/c1-22(2,14-16-11-17-5-3-4-6-18(17)12-16)24-21(27)8-7-19-13-20-15-23-9-10-26(20)25-19/h3-6,13,16,23H,7-12,14-15H2,1-2H3,(H,24,27)
• InChIKey: VDMWYCCUYRVTPU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.673053
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.46013322
• LogD (pH = 7.4): 2.1339533
• Log P: 2.5724666
• Molar Refractivity: 119.1348 cm^3
• Polarizability: 41.71118 Å^3
• Polar Surface Area: 58.95 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.05
• LOG S: -3.62
• Polar Surface Area: 58.95 Å^2
• Rotatable Bonds: 6