5-{[1-(4-methoxyphenyl)-1H-imidazol-2-yl]methyl}-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxylic acid

• ChemBase ID: 688491
• Molecular Formular: C18H19N5O3
• Molecular Mass: 353.37516
• Monoisotopic Mass: 353.14878949
• SMILES: c1(nn2c(c1)CN(Cc1n(c3ccc(cc3)OC)ccn1)CC2)C(=O)O
• Canonical SMILES: COc1ccc(cc1)n1ccnc1CN1CCn2c(C1)cc(n2)C(=O)O
• InChI: InChI=1S/C18H19N5O3/c1-26-15-4-2-13(3-5-15)22-7-6-19-17(22)12-21-8-9-23-14(11-21)10-16(20-23)18(24)25/h2-7,10H,8-9,11-12H2,1H3,(H,24,25)
• InChIKey: DQAQHRWSKAHWDM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-{[1-(4-methoxyphenyl)-1H-imidazol-2-yl]methyl}-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxylic acid
• IUPAC Traditional name: 5-{[1-(4-methoxyphenyl)imidazol-2-yl]methyl}-4H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxylic acid
• Synonyms: 5-{[1-(4-methoxyphenyl)-1H-imidazol-2-yl]methyl}-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine-2-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.1204178
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -0.33706543
• LogD (pH = 7.4): -1.3476204
• Log P: -0.36968896
• Molar Refractivity: 116.648 cm^3
• Polarizability: 36.76477 Å^3
• Polar Surface Area: 85.41 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: 1.94
• LOG S: -3.43
• Polar Surface Area: 85.41 Å^2
• Rotatable Bonds: 5