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

• ChemBase ID: 775054
• Molecular Formular: C18H19N5O2
• Molecular Mass: 337.37576
• Monoisotopic Mass: 337.15387487
• SMILES: c1(nn2c(c1)CNCC2)c1n(ccn1)Cc1ccc(C(=O)OC)cc1
• Canonical SMILES: COC(=O)c1ccc(cc1)Cn1ccnc1c1nn2c(c1)CNCC2
• InChI: InChI=1S/C18H19N5O2/c1-25-18(24)14-4-2-13(3-5-14)12-22-8-7-20-17(22)16-10-15-11-19-6-9-23(15)21-16/h2-5,7-8,10,19H,6,9,11-12H2,1H3
• InChIKey: WWOFCJLJDIMDLV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.42336333
• LogD (pH = 7.4): 1.3835622
• Log P: 1.9517076
• Molar Refractivity: 115.3369 cm^3
• Polarizability: 36.240337 Å^3
• Polar Surface Area: 73.97 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.15
• LOG S: -2.09
• Polar Surface Area: 73.97 Å^2
• Rotatable Bonds: 5