N-(1H-1,2,3-benzotriazol-5-yl)azocane-1-carboxamide

• ChemBase ID: 460540
• Molecular Formular: C14H19N5O
• Molecular Mass: 273.33356
• Monoisotopic Mass: 273.15896025
• SMILES: n1nc2c([nH]1)ccc(NC(=O)N1CCCCCCC1)c2
• Canonical SMILES: O=C(N1CCCCCCC1)Nc1ccc2c(c1)nn[nH]2
• InChI: InChI=1S/C14H19N5O/c20-14(19-8-4-2-1-3-5-9-19)15-11-6-7-12-13(10-11)17-18-16-12/h6-7,10H,1-5,8-9H2,(H,15,20)(H,16,17,18)
• InChIKey: FNEHYVFOTUBLJU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(1H-1,2,3-benzotriazol-5-yl)azocane-1-carboxamide
• IUPAC Traditional name: N-(1H-1,2,3-benzotriazol-5-yl)azocane-1-carboxamide
• Synonyms: N-1H-1,2,3-benzotriazol-5-ylazocane-1-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.60642
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.3919666
• LogD (pH = 7.4): 2.3667681
• Log P: 2.3923025
• Molar Refractivity: 78.7352 cm^3
• Polarizability: 30.101349 Å^3
• Polar Surface Area: 73.91 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.16
• LOG S: -3.04
• Polar Surface Area: 73.91 Å^2
• Rotatable Bonds: 1