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

• ChemBase ID: 328204
• Molecular Formular: C20H24N4O3
• Molecular Mass: 368.42956
• Monoisotopic Mass: 368.18484065
• SMILES: c12n(nc(c1)CCC(=O)NC1CC1)CCN(C(=O)c1c(c(ccc1)C)O)C2
• Canonical SMILES: O=C(NC1CC1)CCc1nn2c(c1)CN(CC2)C(=O)c1cccc(c1O)C
• InChI: InChI=1S/C20H24N4O3/c1-13-3-2-4-17(19(13)26)20(27)23-9-10-24-16(12-23)11-15(22-24)7-8-18(25)21-14-5-6-14/h2-4,11,14,26H,5-10,12H2,1H3,(H,21,25)
• InChIKey: MHXOOLPMOQSRKO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.545887
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.8699987
• LogD (pH = 7.4): 1.8406646
• Log P: 1.8704345
• Molar Refractivity: 112.7913 cm^3
• Polarizability: 38.283585 Å^3
• Polar Surface Area: 87.46 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: -0.34
• LOG S: -2.33
• Polar Surface Area: 87.46 Å^2
• Rotatable Bonds: 5