2-[2-(2-carboxyethyl)-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-5-yl]-5H,6H,7H-cyclopenta[b]pyridine-3-carboxylic acid

• ChemBase ID: 407323
• Molecular Formular: C18H20N4O4
• Molecular Mass: 356.3758
• Monoisotopic Mass: 356.14845514
• SMILES: c1(c(cc2c(n1)CCC2)C(=O)O)N1Cc2n(nc(c2)CCC(=O)O)CC1
• Canonical SMILES: OC(=O)CCc1nn2c(c1)CN(CC2)c1nc2CCCc2cc1C(=O)O
• InChI: InChI=1S/C18H20N4O4/c23-16(24)5-4-12-9-13-10-21(6-7-22(13)20-12)17-14(18(25)26)8-11-2-1-3-15(11)19-17/h8-9H,1-7,10H2,(H,23,24)(H,25,26)
• InChIKey: BGEJWVKKNOZGMQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[2-(2-carboxyethyl)-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-5-yl]-5H,6H,7H-cyclopenta[b]pyridine-3-carboxylic acid
• IUPAC Traditional name: 2-[2-(2-carboxyethyl)-4H,6H,7H-pyrazolo[1,5-a]pyrazin-5-yl]-5H,6H,7H-cyclopenta[b]pyridine-3-carboxylic acid
• Synonyms: 2-[2-(2-carboxyethyl)-6,7-dihydropyrazolo[1,5-a]pyrazin-5(4H)-yl]-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 2.6353657
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): -1.9655637
• LogD (pH = 7.4): -3.9016273
• Log P: -0.27960542
• Molar Refractivity: 105.2661 cm^3
• Polarizability: 34.794884 Å^3
• Polar Surface Area: 108.55 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 0.32
• LOG S: -1.68
• Polar Surface Area: 108.55 Å^2
• Rotatable Bonds: 5