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

• ChemBase ID: 759245
• Molecular Formular: C21H26N4O4
• Molecular Mass: 398.45554
• Monoisotopic Mass: 398.19540533
• SMILES: c12n(nc(c1)CCC(=O)O)CCN(C2)C1CCN(c2cc3c(OCO3)cc2)CC1
• Canonical SMILES: OC(=O)CCc1nn2c(c1)CN(CC2)C1CCN(CC1)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C21H26N4O4/c26-21(27)4-1-15-11-18-13-24(9-10-25(18)22-15)16-5-7-23(8-6-16)17-2-3-19-20(12-17)29-14-28-19/h2-3,11-12,16H,1,4-10,13-14H2,(H,26,27)
• InChIKey: HTTSOIIUFLPODT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.7859402
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): -1.0877107
• LogD (pH = 7.4): -1.4219666
• Log P: -1.0978172
• Molar Refractivity: 118.6139 cm^3
• Polarizability: 41.126377 Å^3
• Polar Surface Area: 80.06 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 1.41
• LOG S: -5.38
• Polar Surface Area: 80.06 Å^2
• Rotatable Bonds: 5