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

• ChemBase ID: 417039
• Molecular Formular: C18H19N7O
• Molecular Mass: 349.38976
• Monoisotopic Mass: 349.16510826
• SMILES: c1(c2n(c3cc4[nH]c(=O)[nH]c4cc3C)ccn2)nn2c(c1)CNCCC2
• Canonical SMILES: Cc1cc2[nH]c(=O)[nH]c2cc1n1ccnc1c1nn2c(c1)CNCCC2
• InChI: InChI=1S/C18H19N7O/c1-11-7-13-14(22-18(26)21-13)9-16(11)24-6-4-20-17(24)15-8-12-10-19-3-2-5-25(12)23-15/h4,6-9,19H,2-3,5,10H2,1H3,(H2,21,22,26)
• InChIKey: RBZPFJNYUSJKCR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.987675
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -1.4104213
• LogD (pH = 7.4): 0.17943364
• Log P: 1.6272606
• Molar Refractivity: 132.6393 cm^3
• Polarizability: 37.77323 Å^3
• Polar Surface Area: 88.8 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 0.91
• LOG S: -2.52
• Polar Surface Area: 96.32 Å^2
• Rotatable Bonds: 2