5-acetyl-N-[(2-methylphenyl)methyl]-N-(oxolan-2-ylmethyl)-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxamide

• ChemBase ID: 724212
• Molecular Formular: C22H28N4O3
• Molecular Mass: 396.48272
• Monoisotopic Mass: 396.21614078
• SMILES: c1(nn2c(c1)CN(C(=O)C)CC2)C(=O)N(Cc1c(C)cccc1)CC1OCCC1
• Canonical SMILES: CC(=O)N1CCn2c(C1)cc(n2)C(=O)N(Cc1ccccc1C)CC1CCCO1
• InChI: InChI=1S/C22H28N4O3/c1-16-6-3-4-7-18(16)13-25(15-20-8-5-11-29-20)22(28)21-12-19-14-24(17(2)27)9-10-26(19)23-21/h3-4,6-7,12,20H,5,8-11,13-15H2,1-2H3
• InChIKey: GTUMQPLCLWGNHI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-acetyl-N-[(2-methylphenyl)methyl]-N-(oxolan-2-ylmethyl)-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxamide
• IUPAC Traditional name: 5-acetyl-N-[(2-methylphenyl)methyl]-N-(oxolan-2-ylmethyl)-4H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxamide
• Synonyms: 5-acetyl-N-(2-methylbenzyl)-N-(tetrahydrofuran-2-ylmethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine-2-carboxamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.6581986
• LogD (pH = 7.4): 1.6581994
• Log P: 1.6581994
• Molar Refractivity: 122.0921 cm^3
• Polarizability: 42.04874 Å^3
• Polar Surface Area: 67.67 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 1.25
• LOG S: -3.15
• Polar Surface Area: 67.67 Å^2
• Rotatable Bonds: 5