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

• ChemBase ID: 441032
• Molecular Formular: C14H14N4O
• Molecular Mass: 254.28716
• Monoisotopic Mass: 254.11676109
• SMILES: c1(=O)c2n(cnn1CCCc1cnccc1)ccc2
• Canonical SMILES: O=c1n(CCCc2cccnc2)ncn2c1ccc2
• InChI: InChI=1S/C14H14N4O/c19-14-13-6-3-8-17(13)11-16-18(14)9-2-5-12-4-1-7-15-10-12/h1,3-4,6-8,10-11H,2,5,9H2
• InChIKey: FYZVUXVNPJGTIO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[3-(pyridin-3-yl)propyl]-1H,2H-pyrrolo[1,2-d][1,2,4]triazin-1-one
• IUPAC Traditional name: 2-[3-(pyridin-3-yl)propyl]pyrrolo[1,2-d][1,2,4]triazin-1-one
• Synonyms: 2-(3-pyridin-3-ylpropyl)pyrrolo[1,2-d][1,2,4]triazin-1(2H)-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.0769944
• LogD (pH = 7.4): 1.168289
• Log P: 1.1696222
• Molar Refractivity: 72.0136 cm^3
• Polarizability: 26.928541 Å^3
• Polar Surface Area: 50.49 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 0.76
• LOG S: -0.4
• Polar Surface Area: 52.19 Å^2
• Rotatable Bonds: 4