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

• ChemBase ID: 534892
• Molecular Formular: C22H21N5O3
• Molecular Mass: 403.43384
• Monoisotopic Mass: 403.16443956
• SMILES: c1(nn2c(c1)CN(C(=O)c1c3OCCc3ccc1)CC2)C(=O)NCc1ncccc1
• Canonical SMILES: O=C(c1cc2n(n1)CCN(C2)C(=O)c1cccc2c1OCC2)NCc1ccccn1
• InChI: InChI=1S/C22H21N5O3/c28-21(24-13-16-5-1-2-8-23-16)19-12-17-14-26(9-10-27(17)25-19)22(29)18-6-3-4-15-7-11-30-20(15)18/h1-6,8,12H,7,9-11,13-14H2,(H,24,28)
• InChIKey: NGNBKZBJETYZIA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Molar Refractivity: 121.6637 cm^3
• Polarizability: 41.32072 Å^3
• Polar Surface Area: 89.35 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• Acid pKa: 13.901217
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.0847344
• LogD (pH = 7.4): 1.1024727
• Log P: 1.102704

供应商提供(Chembridge)

• Polar Surface Area: 89.35 Å^2
• Rotatable Bonds: 4
• H Acceptors: 5
• H Donor: 1
• Log P: 1.24
• LOG S: -1.9