5-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxylic acid

• ChemBase ID: 838214
• Molecular Formular: C16H17N3O4
• Molecular Mass: 315.32388
• Monoisotopic Mass: 315.12190604
• SMILES: c1(nn2c(c1)CN(Cc1cc3c(OCCO3)cc1)CC2)C(=O)O
• Canonical SMILES: OC(=O)c1nn2c(c1)CN(CC2)Cc1ccc2c(c1)OCCO2
• InChI: InChI=1S/C16H17N3O4/c20-16(21)13-8-12-10-18(3-4-19(12)17-13)9-11-1-2-14-15(7-11)23-6-5-22-14/h1-2,7-8H,3-6,9-10H2,(H,20,21)
• InChIKey: QBZYDROQDSVPHI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Polar Surface Area: 76.82 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• Acid pKa: 3.1343327
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -1.3320384
• LogD (pH = 7.4): -1.7859025
• Log P: -1.32487
• Molar Refractivity: 93.8668 cm^3
• Polarizability: 31.511269 Å^3

供应商提供(Chembridge)

• Polar Surface Area: 76.82 Å^2
• Rotatable Bonds: 3
• H Acceptors: 6
• H Donor: 1
• Log P: 2.08
• LOG S: -3.28