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

• ChemBase ID: 532567
• Molecular Formular: C20H20ClN3O
• Molecular Mass: 353.8453
• Monoisotopic Mass: 353.12948996
• SMILES: n1c(c(cn1c1ccc(cc1)OC)CNC1CC1)c1c(Cl)cccc1
• Canonical SMILES: COc1ccc(cc1)n1cc(c(n1)c1ccccc1Cl)CNC1CC1
• InChI: InChI=1S/C20H20ClN3O/c1-25-17-10-8-16(9-11-17)24-13-14(12-22-15-6-7-15)20(23-24)18-4-2-3-5-19(18)21/h2-5,8-11,13,15,22H,6-7,12H2,1H3
• InChIKey: LRETVSWVQNKVKD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.4392656
• LogD (pH = 7.4): 2.7296329
• Log P: 4.5624266
• Molar Refractivity: 100.9111 cm^3
• Polarizability: 40.942894 Å^3
• Polar Surface Area: 39.08 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 4.44
• LOG S: -4.69
• Polar Surface Area: 39.08 Å^2
• Rotatable Bonds: 5