N-{[3-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}-N-[(2-methoxyphenyl)methyl]cyclopropanamine

• ChemBase ID: 368034
• Molecular Formular: C21H22FN3O
• Molecular Mass: 351.4172832
• Monoisotopic Mass: 351.17469056
• SMILES: c1(c(n[nH]c1)c1ccc(cc1)F)CN(C1CC1)Cc1c(OC)cccc1
• Canonical SMILES: COc1ccccc1CN(C1CC1)Cc1c[nH]nc1c1ccc(cc1)F
• InChI: InChI=1S/C21H22FN3O/c1-26-20-5-3-2-4-16(20)13-25(19-10-11-19)14-17-12-23-24-21(17)15-6-8-18(22)9-7-15/h2-9,12,19H,10-11,13-14H2,1H3,(H,23,24)
• InChIKey: XQBZMXSBYAVJQT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[3-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}-N-[(2-methoxyphenyl)methyl]cyclopropanamine
• IUPAC Traditional name: N-{[3-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}-N-[(2-methoxyphenyl)methyl]cyclopropanamine
• Synonyms: N-{[3-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}-N-(2-methoxybenzyl)cyclopropanamine

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.5011635
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.0092576
• LogD (pH = 7.4): 3.7669778
• Log P: 4.4269705
• Molar Refractivity: 101.5557 cm^3
• Polarizability: 39.853134 Å^3
• Polar Surface Area: 41.15 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 4.1
• LOG S: -4.26
• Polar Surface Area: 41.15 Å^2
• Rotatable Bonds: 7