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

• ChemBase ID: 316973
• Molecular Formular: C21H28N4O2
• Molecular Mass: 368.47262
• Monoisotopic Mass: 368.22122616
• SMILES: n12c(cc(n1)CNC(=O)C1Cc3c(OC1)cccc3)CN(CC2)CC(C)C
• Canonical SMILES: CC(CN1CCn2c(C1)cc(n2)CNC(=O)C1COc2c(C1)cccc2)C
• InChI: InChI=1S/C21H28N4O2/c1-15(2)12-24-7-8-25-19(13-24)10-18(23-25)11-22-21(26)17-9-16-5-3-4-6-20(16)27-14-17/h3-6,10,15,17H,7-9,11-14H2,1-2H3,(H,22,26)
• InChIKey: JPQQBQUHNGLXEZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[5-(2-methylpropyl)-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl]methyl}-3,4-dihydro-2H-1-benzopyran-3-carboxamide
• IUPAC Traditional name: N-{[5-(2-methylpropyl)-4H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl]methyl}-3,4-dihydro-2H-1-benzopyran-3-carboxamide
• Synonyms: N-[(5-isobutyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-yl)methyl]chromane-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.043733
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.24432692
• LogD (pH = 7.4): 1.523968
• Log P: 2.2633984
• Molar Refractivity: 116.4258 cm^3
• Polarizability: 40.694324 Å^3
• Polar Surface Area: 59.39 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.66
• LOG S: -3.3
• Polar Surface Area: 59.39 Å^2
• Rotatable Bonds: 5