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

• ChemBase ID: 440135
• Molecular Formular: C22H24ClN3O3
• Molecular Mass: 413.89726
• Monoisotopic Mass: 413.15061932
• SMILES: n1c(c(cn1c1ccc(cc1)OC)CNCC1OCCOC1)c1c(Cl)cccc1
• Canonical SMILES: COc1ccc(cc1)n1cc(c(n1)c1ccccc1Cl)CNCC1OCCOC1
• InChI: InChI=1S/C22H24ClN3O3/c1-27-18-8-6-17(7-9-18)26-14-16(12-24-13-19-15-28-10-11-29-19)22(25-26)20-4-2-3-5-21(20)23/h2-9,14,19,24H,10-13,15H2,1H3
• InChIKey: NYFVZETXZOTSHL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.8622387
• LogD (pH = 7.4): 2.3474588
• Log P: 3.8911533
• Molar Refractivity: 113.4881 cm^3
• Polarizability: 45.97633 Å^3
• Polar Surface Area: 57.54 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 3.78
• LOG S: -4.13
• Polar Surface Area: 57.54 Å^2
• Rotatable Bonds: 6