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

• ChemBase ID: 340407
• Molecular Formular: C20H23N7O
• Molecular Mass: 377.44292
• Monoisotopic Mass: 377.19640839
• SMILES: c1(c2nc3c([nH]2)ccc(c3)OC)nn2c(c1)CN(Cc1n(ccn1)C)CCC2
• Canonical SMILES: COc1ccc2c(c1)nc([nH]2)c1nn2c(c1)CN(CCC2)Cc1nccn1C
• InChI: InChI=1S/C20H23N7O/c1-25-9-6-21-19(25)13-26-7-3-8-27-14(12-26)10-18(24-27)20-22-16-5-4-15(28-2)11-17(16)23-20/h4-6,9-11H,3,7-8,12-13H2,1-2H3,(H,22,23)
• InChIKey: SYWSKSWQPQUZFN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-methoxy-2-{5-[(1-methyl-1H-imidazol-2-yl)methyl]-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}-1H-1,3-benzodiazole
• IUPAC Traditional name: 5-methoxy-2-{5-[(1-methylimidazol-2-yl)methyl]-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}-1H-1,3-benzodiazole
• Synonyms: 2-(5-methoxy-1H-benzimidazol-2-yl)-5-[(1-methyl-1H-imidazol-2-yl)methyl]-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepine

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.545713
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.24303974
• LogD (pH = 7.4): 1.4966843
• Log P: 1.5929917
• Molar Refractivity: 128.1724 cm^3
• Polarizability: 42.339966 Å^3
• Polar Surface Area: 76.79 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.11
• LOG S: -2.75
• Polar Surface Area: 76.79 Å^2
• Rotatable Bonds: 4