2-[(1-methyl-1H-1,3-benzodiazol-2-yl)methyl]-1H,2H-pyrrolo[1,2-d][1,2,4]triazin-1-one

• ChemBase ID: 849573
• Molecular Formular: C15H13N5O
• Molecular Mass: 279.29662
• Monoisotopic Mass: 279.11201006
• SMILES: c1(nc2c(n1C)cccc2)Cn1c(=O)c2n(cn1)ccc2
• Canonical SMILES: Cn1c(nc2c1cccc2)Cn1ncn2c(c1=O)ccc2
• InChI: InChI=1S/C15H13N5O/c1-18-12-6-3-2-5-11(12)17-14(18)9-20-15(21)13-7-4-8-19(13)10-16-20/h2-8,10H,9H2,1H3
• InChIKey: UNQFBRDIASXVGU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(1-methyl-1H-1,3-benzodiazol-2-yl)methyl]-1H,2H-pyrrolo[1,2-d][1,2,4]triazin-1-one
• IUPAC Traditional name: 2-[(1-methyl-1,3-benzodiazol-2-yl)methyl]pyrrolo[1,2-d][1,2,4]triazin-1-one
• Synonyms: 2-[(1-methyl-1H-benzimidazol-2-yl)methyl]pyrrolo[1,2-d][1,2,4]triazin-1(2H)-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.75835884
• LogD (pH = 7.4): 1.2254194
• Log P: 1.2371655
• Molar Refractivity: 77.9487 cm^3
• Polarizability: 30.214 Å^3
• Polar Surface Area: 55.42 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: 1.54
• LOG S: -2.55
• Polar Surface Area: 57.12 Å^2
• Rotatable Bonds: 2