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

• ChemBase ID: 419482
• Molecular Formular: C16H21N7
• Molecular Mass: 311.38484
• Monoisotopic Mass: 311.18584371
• SMILES: c1(nn2c(c1)CNCC2)c1n(Cc2n(ccn2)CCC)ccn1
• Canonical SMILES: CCCn1ccnc1Cn1ccnc1c1nn2c(c1)CNCC2
• InChI: InChI=1S/C16H21N7/c1-2-6-21-7-4-18-15(21)12-22-8-5-19-16(22)14-10-13-11-17-3-9-23(13)20-14/h4-5,7-8,10,17H,2-3,6,9,11-12H2,1H3
• InChIKey: IJHUJZNHSLHQQD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(1-propyl-1H-imidazol-2-yl)methyl]-2-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}-1H-imidazole
• IUPAC Traditional name: 1-[(1-propylimidazol-2-yl)methyl]-2-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}imidazole
• Synonyms: 2-{1-[(1-propyl-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): -2.1998086
• LogD (pH = 7.4): 0.37130123
• Log P: 1.0059334
• Molar Refractivity: 109.7627 cm^3
• Polarizability: 34.078926 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: -0.75
• LOG S: -1.13
• Polar Surface Area: 65.49 Å^2
• Rotatable Bonds: 5