7-{1-[(4-methoxyphenyl)methyl]-1H-pyrazol-4-yl}-[1,2,4]triazolo[4,3-c]pyrimidin-5-amine

• ChemBase ID: 574596
• Molecular Formular: C16H15N7O
• Molecular Mass: 321.3366
• Monoisotopic Mass: 321.13380814
• SMILES: n12c(nc(cc1nnc2)c1cn(nc1)Cc1ccc(cc1)OC)N
• Canonical SMILES: COc1ccc(cc1)Cn1ncc(c1)c1nc(N)n2c(c1)nnc2
• InChI: InChI=1S/C16H15N7O/c1-24-13-4-2-11(3-5-13)8-22-9-12(7-19-22)14-6-15-21-18-10-23(15)16(17)20-14/h2-7,9-10H,8H2,1H3,(H2,17,20)
• InChIKey: AJJWVJFXACSMIS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-{1-[(4-methoxyphenyl)methyl]-1H-pyrazol-4-yl}-[1,2,4]triazolo[4,3-c]pyrimidin-5-amine
• IUPAC Traditional name: 7-{1-[(4-methoxyphenyl)methyl]pyrazol-4-yl}-[1,2,4]triazolo[4,3-c]pyrimidin-5-amine
• Synonyms: 7-[1-(4-methoxybenzyl)-1H-pyrazol-4-yl][1,2,4]triazolo[4,3-c]pyrimidin-5-amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 0.43602034
• LogD (pH = 7.4): 0.48316768
• Log P: 0.48380527
• Molar Refractivity: 103.2657 cm^3
• Polarizability: 34.297318 Å^3
• Polar Surface Area: 96.15 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: 0.52
• LOG S: -1.99
• Polar Surface Area: 96.15 Å^2
• Rotatable Bonds: 4