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

• ChemBase ID: 480227
• Molecular Formular: C14H22N4O3
• Molecular Mass: 294.34948
• Monoisotopic Mass: 294.16919058
• SMILES: c12n(nc(c1)CCC(=O)O)CCCN(C(=O)NCCC)C2
• Canonical SMILES: CCCNC(=O)N1CCCn2c(C1)cc(n2)CCC(=O)O
• InChI: InChI=1S/C14H22N4O3/c1-2-6-15-14(21)17-7-3-8-18-12(10-17)9-11(16-18)4-5-13(19)20/h9H,2-8,10H2,1H3,(H,15,21)(H,19,20)
• InChIKey: IEBACUXXWIBQBK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.9518876
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.4555483
• LogD (pH = 7.4): -3.0843325
• Log P: 0.1035267
• Molar Refractivity: 88.88 cm^3
• Polarizability: 29.587784 Å^3
• Polar Surface Area: 87.46 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.41
• LOG S: -1.7
• Polar Surface Area: 87.46 Å^2
• Rotatable Bonds: 5