N-[(1-ethyl-1H-pyrazol-4-yl)methyl]-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-a]azepine-3-carboxamide

• ChemBase ID: 510794
• Molecular Formular: C14H20N6O
• Molecular Mass: 288.3482
• Monoisotopic Mass: 288.16985929
• SMILES: c1(n2c(nn1)CCCCC2)C(=O)NCc1cn(nc1)CC
• Canonical SMILES: CCn1ncc(c1)CNC(=O)c1nnc2n1CCCCC2
• InChI: InChI=1S/C14H20N6O/c1-2-19-10-11(9-16-19)8-15-14(21)13-18-17-12-6-4-3-5-7-20(12)13/h9-10H,2-8H2,1H3,(H,15,21)
• InChIKey: AJPZFKJQPSQSJS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(1-ethyl-1H-pyrazol-4-yl)methyl]-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-a]azepine-3-carboxamide
• IUPAC Traditional name: N-[(1-ethylpyrazol-4-yl)methyl]-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-a]azepine-3-carboxamide
• Synonyms: N-[(1-ethyl-1H-pyrazol-4-yl)methyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.684055
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.31806058
• LogD (pH = 7.4): 0.31820375
• Log P: 0.3182076
• Molar Refractivity: 92.3806 cm^3
• Polarizability: 29.321314 Å^3
• Polar Surface Area: 77.63 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.34
• LOG S: -2.9
• Polar Surface Area: 77.63 Å^2
• Rotatable Bonds: 4