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

• ChemBase ID: 592926
• Molecular Formular: C16H23N5O2
• Molecular Mass: 317.38612
• Monoisotopic Mass: 317.185175
• SMILES: n12c(cc(n1)CCC(=O)O)CN(Cc1n(ccn1)CCC)CC2
• Canonical SMILES: CCCn1ccnc1CN1CCn2c(C1)cc(n2)CCC(=O)O
• InChI: InChI=1S/C16H23N5O2/c1-2-6-20-7-5-17-15(20)12-19-8-9-21-14(11-19)10-13(18-21)3-4-16(22)23/h5,7,10H,2-4,6,8-9,11-12H2,1H3,(H,22,23)
• InChIKey: BEQXNDORPYQBIA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.7470436
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.90737844
• LogD (pH = 7.4): -1.7634534
• Log P: -0.94500935
• Molar Refractivity: 97.9611 cm^3
• Polarizability: 33.128498 Å^3
• Polar Surface Area: 76.18 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.48
• LOG S: -4.0
• Polar Surface Area: 76.18 Å^2
• Rotatable Bonds: 7