1-{1-[(3-chlorophenyl)methyl]-1H-1,2,3-triazole-4-carbonyl}azepane

• ChemBase ID: 698555
• Molecular Formular: C16H19ClN4O
• Molecular Mass: 318.80126
• Monoisotopic Mass: 318.12473893
• SMILES: c1(nnn(c1)Cc1cc(Cl)ccc1)C(=O)N1CCCCCC1
• Canonical SMILES: Clc1cccc(c1)Cn1nnc(c1)C(=O)N1CCCCCC1
• InChI: InChI=1S/C16H19ClN4O/c17-14-7-5-6-13(10-14)11-21-12-15(18-19-21)16(22)20-8-3-1-2-4-9-20/h5-7,10,12H,1-4,8-9,11H2
• InChIKey: VZFWQKYELGVUKT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{1-[(3-chlorophenyl)methyl]-1H-1,2,3-triazole-4-carbonyl}azepane
• IUPAC Traditional name: 1-{1-[(3-chlorophenyl)methyl]-1,2,3-triazole-4-carbonyl}azepane
• Synonyms: 1-{[1-(3-chlorobenzyl)-1H-1,2,3-triazol-4-yl]carbonyl}azepane

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.3275254
• LogD (pH = 7.4): 3.3275254
• Log P: 3.3275254
• Molar Refractivity: 97.9786 cm^3
• Polarizability: 32.66756 Å^3
• Polar Surface Area: 51.02 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.62
• LOG S: -3.99
• Polar Surface Area: 51.02 Å^2
• Rotatable Bonds: 3