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

• ChemBase ID: 372000
• Molecular Formular: C18H23FN4
• Molecular Mass: 314.4004232
• Monoisotopic Mass: 314.19067498
• SMILES: c1(c(n[nH]c1)c1ccc(cc1)F)CNCC1CN(CC1)CC=C
• Canonical SMILES: C=CCN1CCC(C1)CNCc1c[nH]nc1c1ccc(cc1)F
• InChI: InChI=1S/C18H23FN4/c1-2-8-23-9-7-14(13-23)10-20-11-16-12-21-22-18(16)15-3-5-17(19)6-4-15/h2-6,12,14,20H,1,7-11,13H2,(H,21,22)
• InChIKey: MSMWQBUCFRVMJF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {[3-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}({[1-(prop-2-en-1-yl)pyrrolidin-3-yl]methyl})amine
• IUPAC Traditional name: {[3-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}({[1-(prop-2-en-1-yl)pyrrolidin-3-yl]methyl})amine
• Synonyms: 1-(1-allylpyrrolidin-3-yl)-N-{[3-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}methanamine

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.503617
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -2.590307
• LogD (pH = 7.4): -0.17355675
• Log P: 2.8272011
• Molar Refractivity: 92.706 cm^3
• Polarizability: 36.402905 Å^3
• Polar Surface Area: 43.95 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.32
• LOG S: -2.46
• Polar Surface Area: 43.95 Å^2
• Rotatable Bonds: 7