3-[5-(7-methyl-2,3-dihydro-1,4-benzodioxine-6-carbonyl)-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl]propanoic acid

• ChemBase ID: 550408
• Molecular Formular: C19H21N3O5
• Molecular Mass: 371.38714
• Monoisotopic Mass: 371.14812079
• SMILES: c12n(nc(c1)CCC(=O)O)CCN(C(=O)c1cc3c(cc1C)OCCO3)C2
• Canonical SMILES: OC(=O)CCc1nn2c(c1)CN(CC2)C(=O)c1cc2OCCOc2cc1C
• InChI: InChI=1S/C19H21N3O5/c1-12-8-16-17(27-7-6-26-16)10-15(12)19(25)21-4-5-22-14(11-21)9-13(20-22)2-3-18(23)24/h8-10H,2-7,11H2,1H3,(H,23,24)
• InChIKey: KDZSLLJIWSWUKV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[5-(7-methyl-2,3-dihydro-1,4-benzodioxine-6-carbonyl)-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl]propanoic acid
• IUPAC Traditional name: 3-[5-(7-methyl-2,3-dihydro-1,4-benzodioxine-6-carbonyl)-4H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl]propanoic acid
• Synonyms: 3-{5-[(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)carbonyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-yl}propanoic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.832255
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -0.52065337
• LogD (pH = 7.4): -2.0945826
• Log P: 1.1548344
• Molar Refractivity: 107.8377 cm^3
• Polarizability: 36.55962 Å^3
• Polar Surface Area: 93.89 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 0.98
• LOG S: -2.75
• Polar Surface Area: 93.89 Å^2
• Rotatable Bonds: 4