4-[4-methoxy-3-(2-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}-1H-imidazol-1-yl)phenyl]-4H-1,2,4-triazole

• ChemBase ID: 668465
• Molecular Formular: C18H18N8O
• Molecular Mass: 362.38852
• Monoisotopic Mass: 362.16035724
• SMILES: c1(c2n(c3cc(n4cnnc4)ccc3OC)ccn2)nn2c(c1)CNCC2
• Canonical SMILES: COc1ccc(cc1n1ccnc1c1nn2c(c1)CNCC2)n1cnnc1
• InChI: InChI=1S/C18H18N8O/c1-27-17-3-2-13(24-11-21-22-12-24)9-16(17)25-6-5-20-18(25)15-8-14-10-19-4-7-26(14)23-15/h2-3,5-6,8-9,11-12,19H,4,7,10H2,1H3
• InChIKey: ZMFQKLXJQMIKGC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[4-methoxy-3-(2-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}-1H-imidazol-1-yl)phenyl]-4H-1,2,4-triazole
• IUPAC Traditional name: 4-[4-methoxy-3-(2-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}imidazol-1-yl)phenyl]-1,2,4-triazole
• Synonyms: 2-{1-[2-methoxy-5-(4H-1,2,4-triazol-4-yl)phenyl]-1H-imidazol-2-yl}-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -1.8037145
• LogD (pH = 7.4): -0.040120494
• Log P: 0.52675754
• Molar Refractivity: 143.4237 cm^3
• Polarizability: 39.461006 Å^3
• Polar Surface Area: 87.61 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 0.34
• LOG S: -2.44
• Polar Surface Area: 87.61 Å^2
• Rotatable Bonds: 4