5-(4-phenylazepane-1-carbonyl)-1H-1,2,3-benzotriazole

• ChemBase ID: 737411
• Molecular Formular: C19H20N4O
• Molecular Mass: 320.3883
• Monoisotopic Mass: 320.16371128
• SMILES: n1nc2c([nH]1)ccc(C(=O)N1CCC(c3ccccc3)CCC1)c2
• Canonical SMILES: O=C(c1ccc2c(c1)nn[nH]2)N1CCCC(CC1)c1ccccc1
• InChI: InChI=1S/C19H20N4O/c24-19(16-8-9-17-18(13-16)21-22-20-17)23-11-4-7-15(10-12-23)14-5-2-1-3-6-14/h1-3,5-6,8-9,13,15H,4,7,10-12H2,(H,20,21,22)
• InChIKey: ZVTFQTVERXXDMS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(4-phenylazepane-1-carbonyl)-1H-1,2,3-benzotriazole
• IUPAC Traditional name: 5-(4-phenylazepane-1-carbonyl)-1H-1,2,3-benzotriazole
• Synonyms: 5-[(4-phenylazepan-1-yl)carbonyl]-1H-1,2,3-benzotriazole

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.207237
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.3142006
• LogD (pH = 7.4): 3.2537754
• Log P: 3.3150325
• Molar Refractivity: 94.3165 cm^3
• Polarizability: 36.529785 Å^3
• Polar Surface Area: 61.88 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: 3.07
• LOG S: -4.16
• Polar Surface Area: 61.88 Å^2
• Rotatable Bonds: 2