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

• ChemBase ID: 455223
• Molecular Formular: C18H20FN5
• Molecular Mass: 325.3833032
• Monoisotopic Mass: 325.17027389
• SMILES: c1(c(n[nH]c1)c1ccc(cc1)F)CN(C1CC1)Cc1cn(nc1)C
• Canonical SMILES: Fc1ccc(cc1)c1n[nH]cc1CN(C1CC1)Cc1cnn(c1)C
• InChI: InChI=1S/C18H20FN5/c1-23-10-13(8-21-23)11-24(17-6-7-17)12-15-9-20-22-18(15)14-2-4-16(19)5-3-14/h2-5,8-10,17H,6-7,11-12H2,1H3,(H,20,22)
• InChIKey: MUTOJDYLCPFUGR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.5011635
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.6577303
• LogD (pH = 7.4): 2.404978
• Log P: 3.012502
• Molar Refractivity: 103.9959 cm^3
• Polarizability: 35.89221 Å^3
• Polar Surface Area: 49.74 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.3
• LOG S: -2.53
• Polar Surface Area: 49.74 Å^2
• Rotatable Bonds: 6