2-(3-fluorophenyl)-N-(1-methyl-1H-pyrazol-5-yl)azepane-1-carboxamide

• ChemBase ID: 740405
• Molecular Formular: C17H21FN4O
• Molecular Mass: 316.3732432
• Monoisotopic Mass: 316.16993953
• SMILES: C(=O)(Nc1n(ncc1)C)N1C(c2cc(F)ccc2)CCCCC1
• Canonical SMILES: Fc1cccc(c1)C1CCCCCN1C(=O)Nc1ccnn1C
• InChI: InChI=1S/C17H21FN4O/c1-21-16(9-10-19-21)20-17(23)22-11-4-2-3-8-15(22)13-6-5-7-14(18)12-13/h5-7,9-10,12,15H,2-4,8,11H2,1H3,(H,20,23)
• InChIKey: IAONPEXNMAAPMJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3-fluorophenyl)-N-(1-methyl-1H-pyrazol-5-yl)azepane-1-carboxamide
• IUPAC Traditional name: 2-(3-fluorophenyl)-N-(2-methylpyrazol-3-yl)azepane-1-carboxamide
• Synonyms: 2-(3-fluorophenyl)-N-(1-methyl-1H-pyrazol-5-yl)azepane-1-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.231243
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.0637197
• LogD (pH = 7.4): 3.0637894
• Log P: 3.0637908
• Molar Refractivity: 98.79 cm^3
• Polarizability: 32.66388 Å^3
• Polar Surface Area: 50.16 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 2.72
• LOG S: -3.83
• Polar Surface Area: 50.16 Å^2
• Rotatable Bonds: 2