N-{pyrazolo[1,5-a]pyrimidin-3-ylmethyl}-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-a]azepine-3-carboxamide

• ChemBase ID: 534838
• Molecular Formular: C15H17N7O
• Molecular Mass: 311.34178
• Monoisotopic Mass: 311.1494582
• SMILES: c1(n2c(nn1)CCCCC2)C(=O)NCc1c2n(nc1)cccn2
• Canonical SMILES: O=C(c1nnc2n1CCCCC2)NCc1cnn2c1nccc2
• InChI: InChI=1S/C15H17N7O/c23-15(14-20-19-12-5-2-1-3-7-21(12)14)17-9-11-10-18-22-8-4-6-16-13(11)22/h4,6,8,10H,1-3,5,7,9H2,(H,17,23)
• InChIKey: NOIBTIIJNWUIDH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{pyrazolo[1,5-a]pyrimidin-3-ylmethyl}-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-a]azepine-3-carboxamide
• IUPAC Traditional name: N-{pyrazolo[1,5-a]pyrimidin-3-ylmethyl}-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-a]azepine-3-carboxamide
• Synonyms: N-(pyrazolo[1,5-a]pyrimidin-3-ylmethyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.594503
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.21317622
• LogD (pH = 7.4): 0.2132628
• Log P: 0.21326639
• Molar Refractivity: 96.4442 cm^3
• Polarizability: 30.983515 Å^3
• Polar Surface Area: 90.0 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: -0.05
• LOG S: -2.74
• Polar Surface Area: 90.0 Å^2
• Rotatable Bonds: 3