1-[3-(2-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}-1H-imidazol-1-yl)phenyl]-1H-1,2,4-triazole

• ChemBase ID: 372071
• Molecular Formular: C18H18N8
• Molecular Mass: 346.38912
• Monoisotopic Mass: 346.16544262
• SMILES: c1(c2n(c3cc(n4ncnc4)ccc3)ccn2)nn2c(c1)CNCCC2
• Canonical SMILES: C1CCn2c(CN1)cc(n2)c1nccn1c1cccc(c1)n1ncnc1
• InChI: InChI=1S/C18H18N8/c1-3-14(9-15(4-1)26-13-20-12-22-26)24-8-6-21-18(24)17-10-16-11-19-5-2-7-25(16)23-17/h1,3-4,6,8-10,12-13,19H,2,5,7,11H2
• InChIKey: BIOWFRRXRCDWHC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[3-(2-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}-1H-imidazol-1-yl)phenyl]-1H-1,2,4-triazole
• IUPAC Traditional name: 1-[3-(2-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}imidazol-1-yl)phenyl]-1,2,4-triazole
• Synonyms: 2-{1-[3-(1H-1,2,4-triazol-1-yl)phenyl]-1H-imidazol-2-yl}-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.6970118
• LogD (pH = 7.4): -0.10685855
• Log P: 1.3409746
• Molar Refractivity: 131.1971 cm^3
• Polarizability: 38.7799 Å^3
• Polar Surface Area: 78.38 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.81
• LOG S: -1.41
• Polar Surface Area: 78.38 Å^2
• Rotatable Bonds: 3