N-[2-(dimethylamino)ethyl]-5-(2-methyl-2,3-dihydro-1-benzofuran-5-carbonyl)-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxamide

• ChemBase ID: 743537
• Molecular Formular: C21H27N5O3
• Molecular Mass: 397.47078
• Monoisotopic Mass: 397.21138975
• SMILES: c1(nn2c(c1)CN(C(=O)c1cc3c(OC(C3)C)cc1)CC2)C(=O)NCCN(C)C
• Canonical SMILES: CN(CCNC(=O)c1nn2c(c1)CN(CC2)C(=O)c1ccc2c(c1)CC(O2)C)C
• InChI: InChI=1S/C21H27N5O3/c1-14-10-16-11-15(4-5-19(16)29-14)21(28)25-8-9-26-17(13-25)12-18(23-26)20(27)22-6-7-24(2)3/h4-5,11-12,14H,6-10,13H2,1-3H3,(H,22,27)
• InChIKey: SXVDSJRTUGPZNJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(dimethylamino)ethyl]-5-(2-methyl-2,3-dihydro-1-benzofuran-5-carbonyl)-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxamide
• IUPAC Traditional name: N-[2-(dimethylamino)ethyl]-5-(2-methyl-2,3-dihydro-1-benzofuran-5-carbonyl)-4H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxamide
• Synonyms: N-[2-(dimethylamino)ethyl]-5-[(2-methyl-2,3-dihydro-1-benzofuran-5-yl)carbonyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.0444
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.9380999
• LogD (pH = 7.4): -0.18951608
• Log P: 0.94965106
• Molar Refractivity: 122.1681 cm^3
• Polarizability: 41.51212 Å^3
• Polar Surface Area: 79.7 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.7
• LOG S: -3.55
• Polar Surface Area: 79.7 Å^2
• Rotatable Bonds: 5