{[3-(2-chlorophenyl)-1-(4-methoxyphenyl)-1H-pyrazol-4-yl]methyl}[(6-methylpyridin-2-yl)methyl]amine

• ChemBase ID: 398284
• Molecular Formular: C24H23ClN4O
• Molecular Mass: 418.91862
• Monoisotopic Mass: 418.15603906
• SMILES: n1c(c(cn1c1ccc(cc1)OC)CNCc1nc(ccc1)C)c1c(Cl)cccc1
• Canonical SMILES: COc1ccc(cc1)n1cc(c(n1)c1ccccc1Cl)CNCc1cccc(n1)C
• InChI: InChI=1S/C24H23ClN4O/c1-17-6-5-7-19(27-17)15-26-14-18-16-29(20-10-12-21(30-2)13-11-20)28-24(18)22-8-3-4-9-23(22)25/h3-13,16,26H,14-15H2,1-2H3
• InChIKey: XZTPMIQBGQCKLR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {[3-(2-chlorophenyl)-1-(4-methoxyphenyl)-1H-pyrazol-4-yl]methyl}[(6-methylpyridin-2-yl)methyl]amine
• IUPAC Traditional name: {[3-(2-chlorophenyl)-1-(4-methoxyphenyl)pyrazol-4-yl]methyl}[(6-methylpyridin-2-yl)methyl]amine
• Synonyms: 1-[3-(2-chlorophenyl)-1-(4-methoxyphenyl)-1H-pyrazol-4-yl]-N-[(6-methyl-2-pyridinyl)methyl]methanamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.5728962
• LogD (pH = 7.4): 4.2809534
• Log P: 4.816505
• Molar Refractivity: 120.2249 cm^3
• Polarizability: 48.45541 Å^3
• Polar Surface Area: 51.97 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 4.24
• LOG S: -6.03
• Polar Surface Area: 51.97 Å^2
• Rotatable Bonds: 6