N-(1H-1,2,3-benzotriazol-4-yl)azepane-1-carboxamide

• ChemBase ID: 783505
• Molecular Formular: C13H17N5O
• Molecular Mass: 259.30698
• Monoisotopic Mass: 259.14331019
• SMILES: C(=O)(Nc1c2nn[nH]c2ccc1)N1CCCCCC1
• Canonical SMILES: O=C(N1CCCCCC1)Nc1cccc2c1nn[nH]2
• InChI: InChI=1S/C13H17N5O/c19-13(18-8-3-1-2-4-9-18)14-10-6-5-7-11-12(10)16-17-15-11/h5-7H,1-4,8-9H2,(H,14,19)(H,15,16,17)
• InChIKey: YTCBXCUFHNZFMD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(1H-1,2,3-benzotriazol-4-yl)azepane-1-carboxamide
• IUPAC Traditional name: N-(1H-1,2,3-benzotriazol-4-yl)azepane-1-carboxamide
• Synonyms: N-1H-1,2,3-benzotriazol-4-ylazepane-1-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.488665
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.947298
• LogD (pH = 7.4): 1.9145577
• Log P: 1.9477339
• Molar Refractivity: 74.1342 cm^3
• Polarizability: 28.264101 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: 1.6
• LOG S: -2.46
• Polar Surface Area: 73.91 Å^2
• Rotatable Bonds: 1