7-{5H,6H,7H,8H,9H-imidazo[1,5-a][1,4]diazepin-8-yl}-5-phenylpyrazolo[1,5-a]pyrimidine

• ChemBase ID: 614033
• Molecular Formular: C19H18N6
• Molecular Mass: 330.38642
• Monoisotopic Mass: 330.15929461
• SMILES: c1(n2c(nc(c1)c1ccccc1)ccn2)N1Cc2n(cnc2)CCC1
• Canonical SMILES: c1ccc(cc1)c1cc(N2CCCn3c(C2)cnc3)n2c(n1)ccn2
• InChI: InChI=1S/C19H18N6/c1-2-5-15(6-3-1)17-11-19(25-18(22-17)7-8-21-25)23-9-4-10-24-14-20-12-16(24)13-23/h1-3,5-8,11-12,14H,4,9-10,13H2
• InChIKey: PRFZYNOLCZBCMF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-{5H,6H,7H,8H,9H-imidazo[1,5-a][1,4]diazepin-8-yl}-5-phenylpyrazolo[1,5-a]pyrimidine
• IUPAC Traditional name: 7-{5H,6H,7H,9H-imidazo[1,5-a][1,4]diazepin-8-yl}-5-phenylpyrazolo[1,5-a]pyrimidine
• Synonyms: 8-(5-phenylpyrazolo[1,5-a]pyrimidin-7-yl)-6,7,8,9-tetrahydro-5H-imidazo[1,5-a][1,4]diazepine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.0462465
• LogD (pH = 7.4): 2.4889908
• Log P: 2.5214982
• Molar Refractivity: 107.4577 cm^3
• Polarizability: 37.44637 Å^3
• Polar Surface Area: 51.25 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 1.75
• LOG S: -3.1
• Polar Surface Area: 51.25 Å^2
• Rotatable Bonds: 2