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

• ChemBase ID: 514656
• Molecular Formular: C21H24ClN3O2
• Molecular Mass: 385.88716
• Monoisotopic Mass: 385.1557047
• SMILES: n1c(c(cn1c1ccc(cc1)OC)CNC(COC)C)c1c(Cl)cccc1
• Canonical SMILES: COCC(NCc1cn(nc1c1ccccc1Cl)c1ccc(cc1)OC)C
• InChI: InChI=1S/C21H24ClN3O2/c1-15(14-26-2)23-12-16-13-25(17-8-10-18(27-3)11-9-17)24-21(16)19-6-4-5-7-20(19)22/h4-11,13,15,23H,12,14H2,1-3H3
• InChIKey: ULYVUEQOZMAEJF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.4112866
• LogD (pH = 7.4): 2.8548496
• Log P: 4.4664617
• Molar Refractivity: 109.1622 cm^3
• Polarizability: 44.19004 Å^3
• Polar Surface Area: 48.31 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 4.42
• LOG S: -4.69
• Polar Surface Area: 48.31 Å^2
• Rotatable Bonds: 6