2-{4-[2-(3-fluorophenyl)azepane-1-carbonyl]-1H-1,2,3-triazol-1-yl}ethan-1-amine

• ChemBase ID: 712313
• Molecular Formular: C17H22FN5O
• Molecular Mass: 331.3878832
• Monoisotopic Mass: 331.18083857
• SMILES: c1(C(=O)N2C(c3cc(F)ccc3)CCCCC2)nnn(c1)CCN
• Canonical SMILES: NCCn1nnc(c1)C(=O)N1CCCCCC1c1cccc(c1)F
• InChI: InChI=1S/C17H22FN5O/c18-14-6-4-5-13(11-14)16-7-2-1-3-9-23(16)17(24)15-12-22(10-8-19)21-20-15/h4-6,11-12,16H,1-3,7-10,19H2
• InChIKey: UARBYMSXDTVMBX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{4-[2-(3-fluorophenyl)azepane-1-carbonyl]-1H-1,2,3-triazol-1-yl}ethan-1-amine
• IUPAC Traditional name: 2-{4-[2-(3-fluorophenyl)azepane-1-carbonyl]-1,2,3-triazol-1-yl}ethanamine
• Synonyms: 2-(4-{[2-(3-fluorophenyl)azepan-1-yl]carbonyl}-1H-1,2,3-triazol-1-yl)ethanamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.8710301
• LogD (pH = 7.4): -0.043285336
• Log P: 2.1289659
• Molar Refractivity: 101.0102 cm^3
• Polarizability: 33.83714 Å^3
• Polar Surface Area: 77.04 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.44
• LOG S: -1.99
• Polar Surface Area: 77.04 Å^2
• Rotatable Bonds: 4