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

• ChemBase ID: 412977
• Molecular Formular: C19H30N4O3
• Molecular Mass: 362.4665
• Monoisotopic Mass: 362.23179084
• SMILES: n12c(cc(n1)CCC(=O)O)CN(CCC(=O)NC1CCCCCC1)CC2
• Canonical SMILES: O=C(NC1CCCCCC1)CCN1CCn2c(C1)cc(n2)CCC(=O)O
• InChI: InChI=1S/C19H30N4O3/c24-18(20-15-5-3-1-2-4-6-15)9-10-22-11-12-23-17(14-22)13-16(21-23)7-8-19(25)26/h13,15H,1-12,14H2,(H,20,24)(H,25,26)
• InChIKey: HEKDXYBUWZTSAJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.7790773
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.2802559
• LogD (pH = 7.4): -1.4615161
• Log P: -1.2826256
• Molar Refractivity: 110.0155 cm^3
• Polarizability: 38.33292 Å^3
• Polar Surface Area: 87.46 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 1.08
• LOG S: -2.77
• Polar Surface Area: 87.46 Å^2
• Rotatable Bonds: 7