N-[3-(1H-1,3-benzodiazol-2-yl)propyl]-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide

• ChemBase ID: 758680
• Molecular Formular: C16H15N7O
• Molecular Mass: 321.3366
• Monoisotopic Mass: 321.13380814
• SMILES: n1c(nn2c1nccc2)C(=O)NCCCc1nc2c([nH]1)cccc2
• Canonical SMILES: O=C(c1nn2c(n1)nccc2)NCCCc1nc2c([nH]1)cccc2
• InChI: InChI=1S/C16H15N7O/c24-15(14-21-16-18-9-4-10-23(16)22-14)17-8-3-7-13-19-11-5-1-2-6-12(11)20-13/h1-2,4-6,9-10H,3,7-8H2,(H,17,24)(H,19,20)
• InChIKey: NXAKDXQZXIRTNW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[3-(1H-1,3-benzodiazol-2-yl)propyl]-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide
• IUPAC Traditional name: N-[3-(1H-1,3-benzodiazol-2-yl)propyl]-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide
• Synonyms: N-[3-(1H-benzimidazol-2-yl)propyl][1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.787348
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.5467592
• LogD (pH = 7.4): 1.7813642
• Log P: 1.7854695
• Molar Refractivity: 99.5454 cm^3
• Polarizability: 33.801357 Å^3
• Polar Surface Area: 100.86 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 0.84
• LOG S: -3.37
• Polar Surface Area: 100.86 Å^2
• Rotatable Bonds: 5