N-[3-(4H-1,2,4-triazol-4-yl)phenyl]azocane-1-carboxamide

• ChemBase ID: 702888
• Molecular Formular: C16H21N5O
• Molecular Mass: 299.37084
• Monoisotopic Mass: 299.17461032
• SMILES: C(=O)(N1CCCCCCC1)Nc1cc(n2cnnc2)ccc1
• Canonical SMILES: O=C(N1CCCCCCC1)Nc1cccc(c1)n1cnnc1
• InChI: InChI=1S/C16H21N5O/c22-16(20-9-4-2-1-3-5-10-20)19-14-7-6-8-15(11-14)21-12-17-18-13-21/h6-8,11-13H,1-5,9-10H2,(H,19,22)
• InChIKey: ITPCENBCQATJBE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[3-(4H-1,2,4-triazol-4-yl)phenyl]azocane-1-carboxamide
• IUPAC Traditional name: N-[3-(1,2,4-triazol-4-yl)phenyl]azocane-1-carboxamide
• Synonyms: N-[3-(4H-1,2,4-triazol-4-yl)phenyl]azocane-1-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.222244
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.8668433
• LogD (pH = 7.4): 1.8669767
• Log P: 1.8669791
• Molar Refractivity: 98.8997 cm^3
• Polarizability: 32.86695 Å^3
• Polar Surface Area: 63.05 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.15
• LOG S: -3.22
• Polar Surface Area: 63.05 Å^2
• Rotatable Bonds: 2