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

• ChemBase ID: 784231
• Molecular Formular: C20H22N4O4
• Molecular Mass: 382.41308
• Monoisotopic Mass: 382.1641052
• SMILES: c1(C(=O)N2Cc3n(nc(c3)C(=O)NCCO)CC2)oc2c(c1C)ccc(c2)C
• Canonical SMILES: OCCNC(=O)c1nn2c(c1)CN(CC2)C(=O)c1oc2c(c1C)ccc(c2)C
• InChI: InChI=1S/C20H22N4O4/c1-12-3-4-15-13(2)18(28-17(15)9-12)20(27)23-6-7-24-14(11-23)10-16(22-24)19(26)21-5-8-25/h3-4,9-10,25H,5-8,11H2,1-2H3,(H,21,26)
• InChIKey: SEWVVTKPAVIJHI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.018517
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.0480787
• LogD (pH = 7.4): 1.0480795
• Log P: 1.0480796
• Molar Refractivity: 115.0507 cm^3
• Polarizability: 39.44341 Å^3
• Polar Surface Area: 100.6 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 1.41
• LOG S: -3.19
• Polar Surface Area: 100.6 Å^2
• Rotatable Bonds: 4