N-cyclopropyl-3-[5-(4,5,6,7-tetrahydro-1,2-benzoxazole-3-carbonyl)-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl]propanamide

• ChemBase ID: 844702
• Molecular Formular: C20H25N5O3
• Molecular Mass: 383.4442
• Monoisotopic Mass: 383.19573969
• SMILES: c1(noc2c1CCCC2)C(=O)N1Cc2n(nc(c2)CCC(=O)NC2CC2)CC1
• Canonical SMILES: O=C(NC1CC1)CCc1nn2c(c1)CN(CC2)C(=O)c1noc2c1CCCC2
• InChI: InChI=1S/C20H25N5O3/c26-18(21-13-5-6-13)8-7-14-11-15-12-24(9-10-25(15)22-14)20(27)19-16-3-1-2-4-17(16)28-23-19/h11,13H,1-10,12H2,(H,21,26)
• InChIKey: VFOYAWLJZWABDJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-cyclopropyl-3-[5-(4,5,6,7-tetrahydro-1,2-benzoxazole-3-carbonyl)-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl]propanamide
• IUPAC Traditional name: N-cyclopropyl-3-[5-(4,5,6,7-tetrahydro-1,2-benzoxazole-3-carbonyl)-4H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl]propanamide
• Synonyms: N-cyclopropyl-3-[5-(4,5,6,7-tetrahydro-1,2-benzisoxazol-3-ylcarbonyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-yl]propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.018517
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.9772742
• LogD (pH = 7.4): 0.9773215
• Log P: 0.9773221
• Molar Refractivity: 114.3529 cm^3
• Polarizability: 38.441177 Å^3
• Polar Surface Area: 93.26 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: -1.26
• LOG S: -2.23
• Polar Surface Area: 93.26 Å^2
• Rotatable Bonds: 5