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

• ChemBase ID: 320968
• Molecular Formular: C19H25N5O3
• Molecular Mass: 371.4335
• Monoisotopic Mass: 371.19573969
• SMILES: c12n(nc(c1)CCC(=O)O)CCN(C2)C(=O)CCc1n[nH]c2c1CCCC2
• Canonical SMILES: OC(=O)CCc1nn2c(c1)CN(CC2)C(=O)CCc1n[nH]c2c1CCCC2
• InChI: InChI=1S/C19H25N5O3/c25-18(7-6-17-15-3-1-2-4-16(15)20-21-17)23-9-10-24-14(12-23)11-13(22-24)5-8-19(26)27/h11H,1-10,12H2,(H,20,21)(H,26,27)
• InChIKey: XMOANCSNRVZVJB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.854036
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.7154275
• LogD (pH = 7.4): -2.295611
• Log P: 0.81482834
• Molar Refractivity: 111.2688 cm^3
• Polarizability: 37.643448 Å^3
• Polar Surface Area: 104.11 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 0.89
• LOG S: -2.67
• Polar Surface Area: 104.11 Å^2
• Rotatable Bonds: 6