5,7-dimethyl-N-{[2-(1H-1,2,4-triazol-1-yl)phenyl]methyl}-[1,2,4]triazolo[4,3-a]pyrimidine-3-carboxamide

• ChemBase ID: 724261
• Molecular Formular: C17H16N8O
• Molecular Mass: 348.36194
• Monoisotopic Mass: 348.14470717
• SMILES: n12c(nnc1C(=O)NCc1c(n3ncnc3)cccc1)nc(cc2C)C
• Canonical SMILES: Cc1cc(C)n2c(n1)nnc2C(=O)NCc1ccccc1n1cncn1
• InChI: InChI=1S/C17H16N8O/c1-11-7-12(2)25-15(22-23-17(25)21-11)16(26)19-8-13-5-3-4-6-14(13)24-10-18-9-20-24/h3-7,9-10H,8H2,1-2H3,(H,19,26)
• InChIKey: CRGIGBNVBLIDFD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5,7-dimethyl-N-{[2-(1H-1,2,4-triazol-1-yl)phenyl]methyl}-[1,2,4]triazolo[4,3-a]pyrimidine-3-carboxamide
• IUPAC Traditional name: 5,7-dimethyl-N-{[2-(1,2,4-triazol-1-yl)phenyl]methyl}-[1,2,4]triazolo[4,3-a]pyrimidine-3-carboxamide
• Synonyms: 5,7-dimethyl-N-[2-(1H-1,2,4-triazol-1-yl)benzyl][1,2,4]triazolo[4,3-a]pyrimidine-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.219079
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -0.24668989
• LogD (pH = 7.4): -0.24659385
• Log P: -0.24659203
• Molar Refractivity: 100.3477 cm^3
• Polarizability: 35.557453 Å^3
• Polar Surface Area: 102.89 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 0.81
• LOG S: -2.43
• Polar Surface Area: 102.89 Å^2
• Rotatable Bonds: 4