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

• ChemBase ID: 539276
• Molecular Formular: C19H21N5O3
• Molecular Mass: 367.40174
• Monoisotopic Mass: 367.16443956
• SMILES: c12n(nc(c1)CCC(=O)O)CCN(C(=O)CCn1cnc3c1cccc3)C2
• Canonical SMILES: OC(=O)CCc1nn2c(c1)CN(CC2)C(=O)CCn1cnc2c1cccc2
• InChI: InChI=1S/C19H21N5O3/c25-18(7-8-23-13-20-16-3-1-2-4-17(16)23)22-9-10-24-15(12-22)11-14(21-24)5-6-19(26)27/h1-4,11,13H,5-10,12H2,(H,26,27)
• InChIKey: GANCPNIHGVQCPV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.8381233
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.62497824
• LogD (pH = 7.4): -2.087818
• Log P: -0.4672017
• Molar Refractivity: 109.1741 cm^3
• Polarizability: 38.61624 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: 0.42
• LOG S: -2.24
• Polar Surface Area: 93.25 Å^2
• Rotatable Bonds: 6