1-(1H-1,2,3-benzotriazole-5-carbonyl)azepan-3-amine

• ChemBase ID: 532735
• Molecular Formular: C13H17N5O
• Molecular Mass: 259.30698
• Monoisotopic Mass: 259.14331019
• SMILES: n1nc2c([nH]1)ccc(C(=O)N1CC(N)CCCC1)c2
• Canonical SMILES: NC1CCCCN(C1)C(=O)c1ccc2c(c1)nn[nH]2
• InChI: InChI=1S/C13H17N5O/c14-10-3-1-2-6-18(8-10)13(19)9-4-5-11-12(7-9)16-17-15-11/h4-5,7,10H,1-3,6,8,14H2,(H,15,16,17)
• InChIKey: GOMMADNGDDXCEB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(1H-1,2,3-benzotriazole-5-carbonyl)azepan-3-amine
• IUPAC Traditional name: 1-(1H-1,2,3-benzotriazole-5-carbonyl)azepan-3-amine
• Synonyms: 1-(1H-1,2,3-benzotriazol-5-ylcarbonyl)azepan-3-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.180478
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -2.2453744
• LogD (pH = 7.4): -1.1762336
• Log P: -0.4937343
• Molar Refractivity: 72.6919 cm^3
• Polarizability: 28.44901 Å^3
• Polar Surface Area: 87.9 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.05
• LOG S: -2.44
• Polar Surface Area: 87.9 Å^2
• Rotatable Bonds: 1