3-benzyl-5-(2-{5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl}ethyl)-1H-1,2,4-triazole

• ChemBase ID: 436119
• Molecular Formular: C18H19N7
• Molecular Mass: 333.39036
• Monoisotopic Mass: 333.17019364
• SMILES: c12n(c(c(c(n1)C)CCc1nc(n[nH]1)Cc1ccccc1)C)ncn2
• Canonical SMILES: Cc1nc2ncnn2c(c1CCc1[nH]nc(n1)Cc1ccccc1)C
• InChI: InChI=1S/C18H19N7/c1-12-15(13(2)25-18(21-12)19-11-20-25)8-9-16-22-17(24-23-16)10-14-6-4-3-5-7-14/h3-7,11H,8-10H2,1-2H3,(H,22,23,24)
• InChIKey: QDMKHHQZKRNRQS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-benzyl-5-(2-{5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl}ethyl)-1H-1,2,4-triazole
• IUPAC Traditional name: 3-benzyl-5-(2-{5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl}ethyl)-1H-1,2,4-triazole
• Synonyms: 6-[2-(3-benzyl-1H-1,2,4-triazol-5-yl)ethyl]-5,7-dimethyl[1,2,4]triazolo[1,5-a]pyrimidine

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.079505
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 3.0802433
• LogD (pH = 7.4): 3.0799932
• Log P: 3.080883
• Molar Refractivity: 109.3175 cm^3
• Polarizability: 35.44587 Å^3
• Polar Surface Area: 84.65 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.43
• LOG S: -3.71
• Polar Surface Area: 84.65 Å^2
• Rotatable Bonds: 5