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

• ChemBase ID: 587661
• Molecular Formular: C15H23N3O2
• Molecular Mass: 277.36202
• Monoisotopic Mass: 277.17902699
• SMILES: c12n(nc(c1)CCC(=O)O)CCCN(C2)C1CCCC1
• Canonical SMILES: OC(=O)CCc1nn2c(c1)CN(CCC2)C1CCCC1
• InChI: InChI=1S/C15H23N3O2/c19-15(20)7-6-12-10-14-11-17(13-4-1-2-5-13)8-3-9-18(14)16-12/h10,13H,1-9,11H2,(H,19,20)
• InChIKey: GOKWSXAYSBICSB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.7552297
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.2679381
• LogD (pH = 7.4): -1.3140519
• Log P: -1.2651076
• Molar Refractivity: 88.176 cm^3
• Polarizability: 29.740322 Å^3
• Polar Surface Area: 58.36 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.25
• LOG S: -4.36
• Polar Surface Area: 58.36 Å^2
• Rotatable Bonds: 4