1-{1H,4H,5H,6H,7H,8H-cyclohepta[c]pyrazol-3-ylmethyl}-2-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}-1H-imidazole

• ChemBase ID: 706605
• Molecular Formular: C18H23N7
• Molecular Mass: 337.42212
• Monoisotopic Mass: 337.20149377
• SMILES: c1(nn2c(c1)CNCC2)c1n(Cc2n[nH]c3c2CCCCC3)ccn1
• Canonical SMILES: C1CCc2c(CC1)[nH]nc2Cn1ccnc1c1cc2n(n1)CCNC2
• InChI: InChI=1S/C18H23N7/c1-2-4-14-15(5-3-1)21-22-17(14)12-24-8-7-20-18(24)16-10-13-11-19-6-9-25(13)23-16/h7-8,10,19H,1-6,9,11-12H2,(H,21,22)
• InChIKey: COPUEMGVDLCIHR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{1H,4H,5H,6H,7H,8H-cyclohepta[c]pyrazol-3-ylmethyl}-2-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}-1H-imidazole
• IUPAC Traditional name: 1-{1H,4H,5H,6H,7H,8H-cyclohepta[c]pyrazol-3-ylmethyl}-2-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}imidazole
• Synonyms: 3-{[2-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-yl)-1H-imidazol-1-yl]methyl}-1,4,5,6,7,8-hexahydrocyclohepta[c]pyrazole

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.108057
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.3789288
• LogD (pH = 7.4): 1.4266919
• Log P: 1.9948031
• Molar Refractivity: 118.5915 cm^3
• Polarizability: 36.948112 Å^3
• Polar Surface Area: 76.35 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.52
• LOG S: -1.1
• Polar Surface Area: 76.35 Å^2
• Rotatable Bonds: 3