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

• ChemBase ID: 464649
• Molecular Formular: C16H26N4O3
• Molecular Mass: 322.40264
• Monoisotopic Mass: 322.20049071
• SMILES: c12n(nc(c1)CCC(=O)NCCO)CCN(C(=O)CC(C)C)C2
• Canonical SMILES: OCCNC(=O)CCc1nn2c(c1)CN(CC2)C(=O)CC(C)C
• InChI: InChI=1S/C16H26N4O3/c1-12(2)9-16(23)19-6-7-20-14(11-19)10-13(18-20)3-4-15(22)17-5-8-21/h10,12,21H,3-9,11H2,1-2H3,(H,17,22)
• InChIKey: GGVWHWRDFUDOAX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.017986
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.56718683
• LogD (pH = 7.4): -0.5671395
• Log P: -0.56713885
• Molar Refractivity: 97.9563 cm^3
• Polarizability: 33.423763 Å^3
• Polar Surface Area: 87.46 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: -1.04
• LOG S: -1.97
• Polar Surface Area: 87.46 Å^2
• Rotatable Bonds: 7