2-{[1,2,4]triazolo[1,5-a]pyrimidin-2-ylmethyl}-1,2-dihydrophthalazin-1-one

• ChemBase ID: 735065
• Molecular Formular: C14H10N6O
• Molecular Mass: 278.2688
• Monoisotopic Mass: 278.09160897
• SMILES: n1c2n(nc1Cn1c(=O)c3c(cn1)cccc3)cccn2
• Canonical SMILES: O=c1n(ncc2c1cccc2)Cc1nn2c(n1)nccc2
• InChI: InChI=1S/C14H10N6O/c21-13-11-5-2-1-4-10(11)8-16-20(13)9-12-17-14-15-6-3-7-19(14)18-12/h1-8H,9H2
• InChIKey: WNOVFGVTDUJNQS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[1,2,4]triazolo[1,5-a]pyrimidin-2-ylmethyl}-1,2-dihydrophthalazin-1-one
• IUPAC Traditional name: 2-{[1,2,4]triazolo[1,5-a]pyrimidin-2-ylmethyl}phthalazin-1-one
• Synonyms: 2-([1,2,4]triazolo[1,5-a]pyrimidin-2-ylmethyl)phthalazin-1(2H)-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 1.9606181
• LogD (pH = 7.4): 1.9606197
• Log P: 1.9606197
• Molar Refractivity: 88.7444 cm^3
• Polarizability: 27.646553 Å^3
• Polar Surface Area: 75.75 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 0.1
• LOG S: -2.62
• Polar Surface Area: 77.97 Å^2
• Rotatable Bonds: 2