N-[4-methyl-3-(2-oxopyrrolidin-1-yl)phenyl]-3-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}propanamide

• ChemBase ID: 576523
• Molecular Formular: C20H25N5O2
• Molecular Mass: 367.4448
• Monoisotopic Mass: 367.20082507
• SMILES: N1(c2cc(NC(=O)CCc3nn4c(c3)CNCC4)ccc2C)C(=O)CCC1
• Canonical SMILES: O=C(Nc1ccc(c(c1)N1CCCC1=O)C)CCc1nn2c(c1)CNCC2
• InChI: InChI=1S/C20H25N5O2/c1-14-4-5-15(12-18(14)24-9-2-3-20(24)27)22-19(26)7-6-16-11-17-13-21-8-10-25(17)23-16/h4-5,11-12,21H,2-3,6-10,13H2,1H3,(H,22,26)
• InChIKey: MGXWQBPCKQJZPH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[4-methyl-3-(2-oxopyrrolidin-1-yl)phenyl]-3-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}propanamide
• IUPAC Traditional name: N-[4-methyl-3-(2-oxopyrrolidin-1-yl)phenyl]-3-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}propanamide
• Synonyms: N-[4-methyl-3-(2-oxo-1-pyrrolidinyl)phenyl]-3-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-yl)propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.258293
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.1716665
• LogD (pH = 7.4): 0.50215346
• Log P: 0.9406665
• Molar Refractivity: 115.7954 cm^3
• Polarizability: 39.294594 Å^3
• Polar Surface Area: 79.26 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: -3.48
• Polar Surface Area: 79.26 Å^2
• Rotatable Bonds: 5