3-[5-(1-tert-butyl-1H-pyrrole-3-carbonyl)-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl]propanoic acid

• ChemBase ID: 355379
• Molecular Formular: C18H24N4O3
• Molecular Mass: 344.40816
• Monoisotopic Mass: 344.18484065
• SMILES: c1(C(=O)N2Cc3n(nc(c3)CCC(=O)O)CC2)cn(cc1)C(C)(C)C
• Canonical SMILES: OC(=O)CCc1nn2c(c1)CN(CC2)C(=O)c1ccn(c1)C(C)(C)C
• InChI: InChI=1S/C18H24N4O3/c1-18(2,3)21-7-6-13(11-21)17(25)20-8-9-22-15(12-20)10-14(19-22)4-5-16(23)24/h6-7,10-11H,4-5,8-9,12H2,1-3H3,(H,23,24)
• InChIKey: GRVNLNIBRWOKLP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[5-(1-tert-butyl-1H-pyrrole-3-carbonyl)-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl]propanoic acid
• IUPAC Traditional name: 3-[5-(1-tert-butylpyrrole-3-carbonyl)-4H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl]propanoic acid
• Synonyms: 3-{5-[(1-tert-butyl-1H-pyrrol-3-yl)carbonyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-yl}propanoic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.8102522
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.21114807
• LogD (pH = 7.4): -1.7740346
• Log P: 1.4858004
• Molar Refractivity: 105.3002 cm^3
• Polarizability: 35.429325 Å^3
• Polar Surface Area: 80.36 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: -0.19
• LOG S: -2.86
• Polar Surface Area: 80.36 Å^2
• Rotatable Bonds: 5