{[3-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}[2-(furan-2-yl)-2-(pyrrolidin-1-yl)ethyl]amine

• ChemBase ID: 573282
• Molecular Formular: C20H23FN4O
• Molecular Mass: 354.4212232
• Monoisotopic Mass: 354.1855896
• SMILES: c1(c(n[nH]c1)c1ccc(cc1)F)CNCC(N1CCCC1)c1occc1
• Canonical SMILES: Fc1ccc(cc1)c1n[nH]cc1CNCC(c1ccco1)N1CCCC1
• InChI: InChI=1S/C20H23FN4O/c21-17-7-5-15(6-8-17)20-16(13-23-24-20)12-22-14-18(19-4-3-11-26-19)25-9-1-2-10-25/h3-8,11,13,18,22H,1-2,9-10,12,14H2,(H,23,24)
• InChIKey: JAOYFHWQZULXAP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {[3-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}[2-(furan-2-yl)-2-(pyrrolidin-1-yl)ethyl]amine
• IUPAC Traditional name: {[3-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}[2-(furan-2-yl)-2-(pyrrolidin-1-yl)ethyl]amine
• Synonyms: N-{[3-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}-2-(2-furyl)-2-pyrrolidin-1-ylethanamine

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.503593
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.57009023
• LogD (pH = 7.4): 1.6061387
• Log P: 3.2804852
• Molar Refractivity: 100.2078 cm^3
• Polarizability: 39.39856 Å^3
• Polar Surface Area: 57.09 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 3.31
• LOG S: -3.6
• Polar Surface Area: 57.09 Å^2
• Rotatable Bonds: 7