5-acetyl-N-(2H-1,3-benzodioxol-5-ylmethyl)-N-(propan-2-yl)-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxamide

• ChemBase ID: 671335
• Molecular Formular: C20H24N4O4
• Molecular Mass: 384.42896
• Monoisotopic Mass: 384.17975527
• SMILES: c1(nn2c(c1)CN(C(=O)C)CC2)C(=O)N(Cc1cc2c(OCO2)cc1)C(C)C
• Canonical SMILES: CC(N(C(=O)c1nn2c(c1)CN(CC2)C(=O)C)Cc1ccc2c(c1)OCO2)C
• InChI: InChI=1S/C20H24N4O4/c1-13(2)23(10-15-4-5-18-19(8-15)28-12-27-18)20(26)17-9-16-11-22(14(3)25)6-7-24(16)21-17/h4-5,8-9,13H,6-7,10-12H2,1-3H3
• InChIKey: YWHVKXKYUFHHIR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-acetyl-N-(2H-1,3-benzodioxol-5-ylmethyl)-N-(propan-2-yl)-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxamide
• IUPAC Traditional name: 5-acetyl-N-(2H-1,3-benzodioxol-5-ylmethyl)-N-isopropyl-4H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxamide
• Synonyms: 5-acetyl-N-(1,3-benzodioxol-5-ylmethyl)-N-isopropyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine-2-carboxamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 1.1228045
• LogD (pH = 7.4): 1.1228055
• Log P: 1.1228055
• Molar Refractivity: 113.7305 cm^3
• Polarizability: 39.137756 Å^3
• Polar Surface Area: 76.9 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 0.47
• LOG S: -2.4
• Polar Surface Area: 76.9 Å^2
• Rotatable Bonds: 4