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

• ChemBase ID: 590416
• Molecular Formular: C16H21N5O3
• Molecular Mass: 331.36964
• Monoisotopic Mass: 331.16443956
• SMILES: c12n(nc(c1)CCC(=O)O)CCN(C(=O)C(n1nccc1)CC)C2
• Canonical SMILES: CCC(C(=O)N1CCn2c(C1)cc(n2)CCC(=O)O)n1cccn1
• InChI: InChI=1S/C16H21N5O3/c1-2-14(21-7-3-6-17-21)16(24)19-8-9-20-13(11-19)10-12(18-20)4-5-15(22)23/h3,6-7,10,14H,2,4-5,8-9,11H2,1H3,(H,22,23)
• InChIKey: IOUGWPDJGYAYCQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.8500426
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.194992
• LogD (pH = 7.4): -2.775254
• Log P: 0.3607747
• Molar Refractivity: 108.5888 cm^3
• Polarizability: 33.01819 Å^3
• Polar Surface Area: 93.25 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: -0.09
• LOG S: -2.85
• Polar Surface Area: 93.25 Å^2
• Rotatable Bonds: 6