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

• ChemBase ID: 417619
• Molecular Formular: C15H21N7O3
• Molecular Mass: 347.37234
• Monoisotopic Mass: 347.17058757
• SMILES: c12n(nc(c1)CCC(=O)O)CCCN(C2)C(=O)CCc1nc([nH]n1)N
• Canonical SMILES: OC(=O)CCc1nn2c(c1)CN(CCC2)C(=O)CCc1n[nH]c(n1)N
• InChI: InChI=1S/C15H21N7O3/c16-15-17-12(18-19-15)3-4-13(23)21-6-1-7-22-11(9-21)8-10(20-22)2-5-14(24)25/h8H,1-7,9H2,(H,24,25)(H3,16,17,18,19)
• InChIKey: FGBKERUESFZFQG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.8079684
• H Acceptors: 7
• H Donor: 3
• LogD (pH = 5.5): -2.2213306
• LogD (pH = 7.4): -3.8793163
• Log P: -1.4776818
• Molar Refractivity: 102.0012 cm^3
• Polarizability: 33.34244 Å^3
• Polar Surface Area: 143.02 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 3
• Log P: -1.63
• LOG S: -1.65
• Polar Surface Area: 143.02 Å^2
• Rotatable Bonds: 6