3-[5-(9H-fluoren-2-ylmethyl)-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl]propanoic acid

• ChemBase ID: 557937
• Molecular Formular: C23H23N3O2
• Molecular Mass: 373.44762
• Monoisotopic Mass: 373.17902699
• SMILES: n12c(cc(n1)CCC(=O)O)CN(Cc1cc3c(c4c(C3)cccc4)cc1)CC2
• Canonical SMILES: OC(=O)CCc1nn2c(c1)CN(CC2)Cc1ccc2c(c1)Cc1c2cccc1
• InChI: InChI=1S/C23H23N3O2/c27-23(28)8-6-19-13-20-15-25(9-10-26(20)24-19)14-16-5-7-22-18(11-16)12-17-3-1-2-4-21(17)22/h1-5,7,11,13H,6,8-10,12,14-15H2,(H,27,28)
• InChIKey: XDOVQISZXRXFDM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[5-(9H-fluoren-2-ylmethyl)-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl]propanoic acid
• IUPAC Traditional name: 3-[5-(9H-fluoren-2-ylmethyl)-4H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl]propanoic acid
• Synonyms: 3-[5-(9H-fluoren-2-ylmethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-yl]propanoic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.803751
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.9079487
• LogD (pH = 7.4): 0.5099751
• Log P: 0.89975077
• Molar Refractivity: 120.3254 cm^3
• Polarizability: 42.83439 Å^3
• Polar Surface Area: 58.36 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: 2.77
• LOG S: -7.47
• Polar Surface Area: 58.36 Å^2
• Rotatable Bonds: 5