3-{5-[4-(3,5-dimethyl-1H-pyrazol-1-yl)butanoyl]-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}propanoic acid

• ChemBase ID: 595017
• Molecular Formular: C18H25N5O3
• Molecular Mass: 359.4228
• Monoisotopic Mass: 359.19573969
• SMILES: c12n(nc(c1)CCC(=O)O)CCN(C2)C(=O)CCCn1nc(cc1C)C
• Canonical SMILES: OC(=O)CCc1nn2c(c1)CN(CC2)C(=O)CCCn1nc(cc1C)C
• InChI: InChI=1S/C18H25N5O3/c1-13-10-14(2)22(19-13)7-3-4-17(24)21-8-9-23-16(12-21)11-15(20-23)5-6-18(25)26/h10-11H,3-9,12H2,1-2H3,(H,25,26)
• InChIKey: UNXKLJQMVGUUHH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{5-[4-(3,5-dimethyl-1H-pyrazol-1-yl)butanoyl]-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}propanoic acid
• IUPAC Traditional name: 3-{5-[4-(3,5-dimethylpyrazol-1-yl)butanoyl]-4H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}propanoic acid
• Synonyms: 3-{5-[4-(3,5-dimethyl-1H-pyrazol-1-yl)butanoyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-yl}propanoic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.9657354
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.4326098
• LogD (pH = 7.4): -3.0099626
• Log P: -0.24451084
• Molar Refractivity: 118.7665 cm^3
• Polarizability: 36.526875 Å^3
• Polar Surface Area: 93.25 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.28
• LOG S: -3.37
• Polar Surface Area: 93.25 Å^2
• Rotatable Bonds: 7