methyl 5-[(1-phenyl-1H-pyrazol-5-yl)methyl]-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxylate

• ChemBase ID: 703497
• Molecular Formular: C18H19N5O2
• Molecular Mass: 337.37576
• Monoisotopic Mass: 337.15387487
• SMILES: c1(nn2c(c1)CN(Cc1n(ncc1)c1ccccc1)CC2)C(=O)OC
• Canonical SMILES: COC(=O)c1nn2c(c1)CN(CC2)Cc1ccnn1c1ccccc1
• InChI: InChI=1S/C18H19N5O2/c1-25-18(24)17-11-16-13-21(9-10-22(16)20-17)12-15-7-8-19-23(15)14-5-3-2-4-6-14/h2-8,11H,9-10,12-13H2,1H3
• InChIKey: UOYAUCIVZNBYIF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 5-[(1-phenyl-1H-pyrazol-5-yl)methyl]-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxylate
• IUPAC Traditional name: methyl 5-[(2-phenylpyrazol-3-yl)methyl]-4H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxylate
• Synonyms: methyl 5-[(1-phenyl-1H-pyrazol-5-yl)methyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine-2-carboxylate

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.0195148
• LogD (pH = 7.4): 1.9648684
• Log P: 2.010599
• Molar Refractivity: 105.9177 cm^3
• Polarizability: 36.319317 Å^3
• Polar Surface Area: 65.18 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 2.43
• LOG S: -2.73
• Polar Surface Area: 65.18 Å^2
• Rotatable Bonds: 5