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

• ChemBase ID: 529428
• Molecular Formular: C22H28N4O3
• Molecular Mass: 396.48272
• Monoisotopic Mass: 396.21614078
• SMILES: c12n(nc(c1)CCC(=O)O)CCN(C(=O)C1N(Cc3ccccc3)CCCC1)C2
• Canonical SMILES: OC(=O)CCc1nn2c(c1)CN(CC2)C(=O)C1CCCCN1Cc1ccccc1
• InChI: InChI=1S/C22H28N4O3/c27-21(28)10-9-18-14-19-16-25(12-13-26(19)23-18)22(29)20-8-4-5-11-24(20)15-17-6-2-1-3-7-17/h1-3,6-7,14,20H,4-5,8-13,15-16H2,(H,27,28)
• InChIKey: YQDRVVFWWFSARN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.547221
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.7734323
• LogD (pH = 7.4): -0.8704449
• Log P: -0.7739609
• Molar Refractivity: 121.0975 cm^3
• Polarizability: 42.46107 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: 1.14
• LOG S: -3.06
• Polar Surface Area: 78.67 Å^2
• Rotatable Bonds: 6