3-{5-[3-(piperazin-1-yl)propanoyl]-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}propanoic acid

• ChemBase ID: 856843
• Molecular Formular: C17H27N5O3
• Molecular Mass: 349.42798
• Monoisotopic Mass: 349.21138975
• SMILES: c12n(nc(c1)CCC(=O)O)CCCN(C(=O)CCN1CCNCC1)C2
• Canonical SMILES: OC(=O)CCc1nn2c(c1)CN(CCC2)C(=O)CCN1CCNCC1
• InChI: InChI=1S/C17H27N5O3/c23-16(4-9-20-10-5-18-6-11-20)21-7-1-8-22-15(13-21)12-14(19-22)2-3-17(24)25/h12,18H,1-11,13H2,(H,24,25)
• InChIKey: SANOQWPWYZJNRE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{5-[3-(piperazin-1-yl)propanoyl]-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}propanoic acid
• IUPAC Traditional name: 3-{5-[3-(piperazin-1-yl)propanoyl]-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}propanoic acid
• Synonyms: 3-{5-[3-(1-piperazinyl)propanoyl]-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl}propanoic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.5330336
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -3.6777785
• LogD (pH = 7.4): -3.595582
• Log P: -3.5946102
• Molar Refractivity: 104.9178 cm^3
• Polarizability: 36.27109 Å^3
• Polar Surface Area: 90.7 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: -0.82
• LOG S: -2.36
• Polar Surface Area: 90.7 Å^2
• Rotatable Bonds: 6