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

• ChemBase ID: 849357
• Molecular Formular: C20H21N7
• Molecular Mass: 359.42764
• Monoisotopic Mass: 359.18584371
• SMILES: c1(nn2c(c1)CNCC2)c1n(Cc2n(ccn2)Cc2ccccc2)ccn1
• Canonical SMILES: c1ccc(cc1)Cn1ccnc1Cn1ccnc1c1nn2c(c1)CNCC2
• InChI: InChI=1S/C20H21N7/c1-2-4-16(5-3-1)14-25-9-7-22-19(25)15-26-10-8-23-20(26)18-12-17-13-21-6-11-27(17)24-18/h1-5,7-10,12,21H,6,11,13-15H2
• InChIKey: NDCFJLFXMMFSDC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.3403547
• LogD (pH = 7.4): 1.2213953
• Log P: 1.8510762
• Molar Refractivity: 125.1027 cm^3
• Polarizability: 39.993473 Å^3
• Polar Surface Area: 65.49 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.02
• LOG S: -2.14
• Polar Surface Area: 65.49 Å^2
• Rotatable Bonds: 5