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

• ChemBase ID: 575860
• Molecular Formular: C21H26N4O3
• Molecular Mass: 382.45614
• Monoisotopic Mass: 382.20049071
• SMILES: c12n(nc(c1)CCC(=O)O)CCN(C(=O)CN1CC(CC1)c1ccccc1)C2
• Canonical SMILES: OC(=O)CCc1nn2c(c1)CN(CC2)C(=O)CN1CCC(C1)c1ccccc1
• InChI: InChI=1S/C21H26N4O3/c26-20(15-23-9-8-17(13-23)16-4-2-1-3-5-16)24-10-11-25-19(14-24)12-18(22-25)6-7-21(27)28/h1-5,12,17H,6-11,13-15H2,(H,27,28)
• InChIKey: YWJDUOZGUBJODQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.5473447
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.6575266
• LogD (pH = 7.4): -1.7359883
• Log P: -1.6573734
• Molar Refractivity: 116.7052 cm^3
• Polarizability: 40.549034 Å^3
• Polar Surface Area: 78.67 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.02
• LOG S: -2.86
• Polar Surface Area: 78.67 Å^2
• Rotatable Bonds: 6