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

• ChemBase ID: 851254
• Molecular Formular: C21H26N4O2
• Molecular Mass: 366.45674
• Monoisotopic Mass: 366.20557609
• SMILES: c12n(nc(c1)CCC(=O)NC1CC1)CCN(C(=O)c1c(ccc(c1)C)C)C2
• Canonical SMILES: O=C(NC1CC1)CCc1nn2c(c1)CN(CC2)C(=O)c1cc(C)ccc1C
• InChI: InChI=1S/C21H26N4O2/c1-14-3-4-15(2)19(11-14)21(27)24-9-10-25-18(13-24)12-17(23-25)7-8-20(26)22-16-5-6-16/h3-4,11-12,16H,5-10,13H2,1-2H3,(H,22,26)
• InChIKey: YUFSHNFXXKELCB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.171551
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.0373733
• LogD (pH = 7.4): 2.0374207
• Log P: 2.0374212
• Molar Refractivity: 115.8516 cm^3
• Polarizability: 39.41752 Å^3
• Polar Surface Area: 67.23 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 0.11
• LOG S: -3.28
• Polar Surface Area: 67.23 Å^2
• Rotatable Bonds: 5