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

• ChemBase ID: 579588
• Molecular Formular: C18H25FN4
• Molecular Mass: 316.4163032
• Monoisotopic Mass: 316.20632504
• SMILES: c1(c(n[nH]c1)c1cc(F)ccc1)CN1C[C@@H](N(C)C)CCCC1
• Canonical SMILES: CN([C@H]1CCCCN(C1)Cc1c[nH]nc1c1cccc(c1)F)C
• InChI: InChI=1S/C18H25FN4/c1-22(2)17-8-3-4-9-23(13-17)12-15-11-20-21-18(15)14-6-5-7-16(19)10-14/h5-7,10-11,17H,3-4,8-9,12-13H2,1-2H3,(H,20,21)/t17-/m0/s1
• InChIKey: JYRONUSHKZCKFX-KRWDZBQOSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.416927
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.6002717
• LogD (pH = 7.4): 0.900141
• Log P: 3.323382
• Molar Refractivity: 93.1 cm^3
• Polarizability: 36.643326 Å^3
• Polar Surface Area: 35.16 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.61
• LOG S: -2.73
• Polar Surface Area: 35.16 Å^2
• Rotatable Bonds: 4