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

• ChemBase ID: 393972
• Molecular Formular: C18H20N6O3
• Molecular Mass: 368.3898
• Monoisotopic Mass: 368.15968853
• SMILES: n1nc2c(n1CCC(=O)N1Cc3n(nc(c3)CCC(=O)O)CC1)cccc2
• Canonical SMILES: OC(=O)CCc1nn2c(c1)CN(CC2)C(=O)CCn1nnc2c1cccc2
• InChI: InChI=1S/C18H20N6O3/c25-17(7-8-24-16-4-2-1-3-15(16)19-21-24)22-9-10-23-14(12-22)11-13(20-23)5-6-18(26)27/h1-4,11H,5-10,12H2,(H,26,27)
• InChIKey: BLBNPGGTTKWEAC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.845537
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -1.0253164
• LogD (pH = 7.4): -2.605676
• Log P: 0.63740605
• Molar Refractivity: 118.583 cm^3
• Polarizability: 37.763546 Å^3
• Polar Surface Area: 106.14 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 0.23
• LOG S: -3.39
• Polar Surface Area: 106.14 Å^2
• Rotatable Bonds: 6