5-[2-(2H-1,3-benzodioxol-5-yloxy)propanoyl]-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxylic acid

• ChemBase ID: 471984
• Molecular Formular: C17H17N3O6
• Molecular Mass: 359.33338
• Monoisotopic Mass: 359.11173528
• SMILES: c1(nn2c(c1)CN(C(=O)C(Oc1cc3c(OCO3)cc1)C)CC2)C(=O)O
• Canonical SMILES: CC(C(=O)N1CCn2c(C1)cc(n2)C(=O)O)Oc1ccc2c(c1)OCO2
• InChI: InChI=1S/C17H17N3O6/c1-10(26-12-2-3-14-15(7-12)25-9-24-14)16(21)19-4-5-20-11(8-19)6-13(18-20)17(22)23/h2-3,6-7,10H,4-5,8-9H2,1H3,(H,22,23)
• InChIKey: CIOHSROICMPLFN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[2-(2H-1,3-benzodioxol-5-yloxy)propanoyl]-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxylic acid
• IUPAC Traditional name: 5-[2-(2H-1,3-benzodioxol-5-yloxy)propanoyl]-4H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxylic acid
• Synonyms: 5-[2-(1,3-benzodioxol-5-yloxy)propanoyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine-2-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.1645133
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): -1.2405196
• LogD (pH = 7.4): -2.381301
• Log P: 1.0702077
• Molar Refractivity: 98.7909 cm^3
• Polarizability: 33.90103 Å^3
• Polar Surface Area: 103.12 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: 1.18
• LOG S: -2.83
• Polar Surface Area: 103.12 Å^2
• Rotatable Bonds: 4