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

• ChemBase ID: 785057
• Molecular Formular: C20H21N7O
• Molecular Mass: 375.42704
• Monoisotopic Mass: 375.18075833
• SMILES: c1(nn2c(c1)CNCC2)c1n(Cc2cn(nc2)c2c(OC)cccc2)ccn1
• Canonical SMILES: COc1ccccc1n1ncc(c1)Cn1ccnc1c1nn2c(c1)CNCC2
• InChI: InChI=1S/C20H21N7O/c1-28-19-5-3-2-4-18(19)27-14-15(11-23-27)13-25-8-7-22-20(25)17-10-16-12-21-6-9-26(16)24-17/h2-5,7-8,10-11,14,21H,6,9,12-13H2,1H3
• InChIKey: SWXBXDBGZFBGTQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.4985892
• LogD (pH = 7.4): 1.3082348
• Log P: 1.8763778
• Molar Refractivity: 128.1365 cm^3
• Polarizability: 41.420063 Å^3
• Polar Surface Area: 74.72 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: 0.42
• LOG S: -1.29
• Polar Surface Area: 74.72 Å^2
• Rotatable Bonds: 5