3-cyclopropyl-5-{5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl}-1H-1,2,4-triazole

• ChemBase ID: 587599
• Molecular Formular: C12H13N7
• Molecular Mass: 255.27852
• Monoisotopic Mass: 255.12324345
• SMILES: c1(nc2n(n1)c(cc(n2)C)C)c1nc(n[nH]1)C1CC1
• Canonical SMILES: Cc1cc(C)n2c(n1)nc(n2)c1[nH]nc(n1)C1CC1
• InChI: InChI=1S/C12H13N7/c1-6-5-7(2)19-12(13-6)15-11(18-19)10-14-9(16-17-10)8-3-4-8/h5,8H,3-4H2,1-2H3,(H,14,16,17)
• InChIKey: KGJZNLBCPDWCSH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-cyclopropyl-5-{5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl}-1H-1,2,4-triazole
• IUPAC Traditional name: 3-cyclopropyl-5-{5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl}-1H-1,2,4-triazole
• Synonyms: 2-(3-cyclopropyl-1H-1,2,4-triazol-5-yl)-5,7-dimethyl[1,2,4]triazolo[1,5-a]pyrimidine

CALCULATED PROPERTIES

JChem

• Acid pKa: 7.203489
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.3852565
• LogD (pH = 7.4): 2.0020092
• Log P: 2.393528
• Molar Refractivity: 103.6077 cm^3
• Polarizability: 25.353285 Å^3
• Polar Surface Area: 84.65 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.59
• LOG S: -1.57
• Polar Surface Area: 84.65 Å^2
• Rotatable Bonds: 2