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

• ChemBase ID: 329455
• Molecular Formular: C16H21FN4
• Molecular Mass: 288.3631432
• Monoisotopic Mass: 288.17502491
• SMILES: c1(c(n[nH]c1)c1ccc(cc1)F)CN(C1CN(CC1)C)C
• Canonical SMILES: CN1CCC(C1)N(Cc1c[nH]nc1c1ccc(cc1)F)C
• InChI: InChI=1S/C16H21FN4/c1-20-8-7-15(11-20)21(2)10-13-9-18-19-16(13)12-3-5-14(17)6-4-12/h3-6,9,15H,7-8,10-11H2,1-2H3,(H,18,19)
• InChIKey: RYARFMPBBPYFQS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• Acid pKa: 14.501389
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.2236766
• LogD (pH = 7.4): 0.29176846
• Log P: 2.3614507
• Molar Refractivity: 83.8544 cm^3
• Polarizability: 32.950665 Å^3
• Polar Surface Area: 35.16 Å^2

供应商提供(Chembridge)

• Rotatable Bonds: 4
• H Acceptors: 3
• H Donor: 1
• Log P: 2.52
• LOG S: -2.45
• Polar Surface Area: 35.16 Å^2