3-benzyl-5-{[1,2,4]triazolo[1,5-a]pyrimidin-6-ylmethyl}-1H-1,2,4-triazole

• ChemBase ID: 601633
• Molecular Formular: C15H13N7
• Molecular Mass: 291.31062
• Monoisotopic Mass: 291.12324345
• SMILES: c12n(ncn1)cc(cn2)Cc1nc(n[nH]1)Cc1ccccc1
• Canonical SMILES: c1ccc(cc1)Cc1n[nH]c(n1)Cc1cnc2n(c1)ncn2
• InChI: InChI=1S/C15H13N7/c1-2-4-11(5-3-1)6-13-19-14(21-20-13)7-12-8-16-15-17-10-18-22(15)9-12/h1-5,8-10H,6-7H2,(H,19,20,21)
• InChIKey: OMCCWQYUFCPAFD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-benzyl-5-{[1,2,4]triazolo[1,5-a]pyrimidin-6-ylmethyl}-1H-1,2,4-triazole
• IUPAC Traditional name: 3-benzyl-5-{[1,2,4]triazolo[1,5-a]pyrimidin-6-ylmethyl}-1H-1,2,4-triazole
• Synonyms: 6-[(3-benzyl-1H-1,2,4-triazol-5-yl)methyl][1,2,4]triazolo[1,5-a]pyrimidine

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.267552
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.3030424
• LogD (pH = 7.4): 2.2977011
• Log P: 2.303391
• Molar Refractivity: 94.9753 cm^3
• Polarizability: 30.160938 Å^3
• Polar Surface Area: 84.65 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: 1.38
• LOG S: -2.5
• Polar Surface Area: 84.65 Å^2
• Rotatable Bonds: 4