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

• ChemBase ID: 684909
• Molecular Formular: C20H21N7
• Molecular Mass: 359.42764
• Monoisotopic Mass: 359.18584371
• SMILES: c1(nn2c(c1)CNCC2)c1n(Cc2cn(nc2)Cc2ccccc2)ccn1
• Canonical SMILES: c1ccc(cc1)Cn1ncc(c1)Cn1ccnc1c1nn2c(c1)CNCC2
• InChI: InChI=1S/C20H21N7/c1-2-4-16(5-3-1)14-26-15-17(11-23-26)13-25-8-7-22-20(25)19-10-18-12-21-6-9-27(18)24-19/h1-5,7-8,10-11,15,21H,6,9,12-14H2
• InChIKey: YJKHTRCEVQHPEU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(1-benzyl-1H-pyrazol-4-yl)methyl]-2-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}-1H-imidazole
• IUPAC Traditional name: 1-[(1-benzylpyrazol-4-yl)methyl]-2-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}imidazole
• Synonyms: 2-{1-[(1-benzyl-1H-pyrazol-4-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): -0.27444395
• LogD (pH = 7.4): 1.5324202
• Log P: 2.1005638
• Molar Refractivity: 136.8276 cm^3
• Polarizability: 39.984943 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: -0.27
• LOG S: -1.89
• Polar Surface Area: 65.49 Å^2
• Rotatable Bonds: 5