1-{[5-fluoro-2-(1H-pyrazol-1-yl)phenyl]methyl}azepan-4-amine

• ChemBase ID: 399001
• Molecular Formular: C16H21FN4
• Molecular Mass: 288.3631432
• Monoisotopic Mass: 288.17502491
• SMILES: c1(c(n2nccc2)ccc(c1)F)CN1CCC(N)CCC1
• Canonical SMILES: NC1CCCN(CC1)Cc1cc(F)ccc1n1cccn1
• InChI: InChI=1S/C16H21FN4/c17-14-4-5-16(21-9-2-7-19-21)13(11-14)12-20-8-1-3-15(18)6-10-20/h2,4-5,7,9,11,15H,1,3,6,8,10,12,18H2
• InChIKey: WMXGHTXHFQCMME-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{[5-fluoro-2-(1H-pyrazol-1-yl)phenyl]methyl}azepan-4-amine
• IUPAC Traditional name: 1-{[5-fluoro-2-(pyrazol-1-yl)phenyl]methyl}azepan-4-amine
• Synonyms: 1-[5-fluoro-2-(1H-pyrazol-1-yl)benzyl]azepan-4-amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -3.4460554
• LogD (pH = 7.4): -1.4135143
• Log P: 1.8717035
• Molar Refractivity: 83.2052 cm^3
• Polarizability: 32.26596 Å^3
• Polar Surface Area: 47.08 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.75
• LOG S: -1.79
• Polar Surface Area: 47.08 Å^2
• Rotatable Bonds: 3