(3S)-1-{[1-(3-fluorophenyl)-1H-pyrazol-4-yl]methyl}-N,N-dimethylazepan-3-amine

• ChemBase ID: 666950
• Molecular Formular: C18H25FN4
• Molecular Mass: 316.4163032
• Monoisotopic Mass: 316.20632504
• SMILES: n1(ncc(c1)CN1C[C@@H](N(C)C)CCCC1)c1cc(F)ccc1
• Canonical SMILES: CN([C@H]1CCCCN(C1)Cc1cnn(c1)c1cccc(c1)F)C
• InChI: InChI=1S/C18H25FN4/c1-21(2)18-7-3-4-9-22(14-18)12-15-11-20-23(13-15)17-8-5-6-16(19)10-17/h5-6,8,10-11,13,18H,3-4,7,9,12,14H2,1-2H3/t18-/m0/s1
• InChIKey: FSMDQUDKRNNXFG-SFHVURJKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S)-1-{[1-(3-fluorophenyl)-1H-pyrazol-4-yl]methyl}-N,N-dimethylazepan-3-amine
• IUPAC Traditional name: (3S)-1-{[1-(3-fluorophenyl)pyrazol-4-yl]methyl}-N,N-dimethylazepan-3-amine
• Synonyms: (3S)-1-{[1-(3-fluorophenyl)-1H-pyrazol-4-yl]methyl}-N,N-dimethylazepan-3-amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -0.617521
• LogD (pH = 7.4): 0.7699383
• Log P: 3.0719407
• Molar Refractivity: 93.0101 cm^3
• Polarizability: 35.95431 Å^3
• Polar Surface Area: 24.3 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.53
• LOG S: -2.66
• Polar Surface Area: 24.3 Å^2
• Rotatable Bonds: 4