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

• ChemBase ID: 489506
• Molecular Formular: C25H26ClN5O
• Molecular Mass: 447.95984
• Monoisotopic Mass: 447.18258816
• SMILES: n1c(c(cn1c1ccc(cc1)OC)CNCCc1nc(cc(n1)C)C)c1c(Cl)cccc1
• Canonical SMILES: COc1ccc(cc1)n1cc(c(n1)c1ccccc1Cl)CNCCc1nc(C)cc(n1)C
• InChI: InChI=1S/C25H26ClN5O/c1-17-14-18(2)29-24(28-17)12-13-27-15-19-16-31(20-8-10-21(32-3)11-9-20)30-25(19)22-6-4-5-7-23(22)26/h4-11,14,16,27H,12-13,15H2,1-3H3
• InChIKey: LWWQELLQYMRXGU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {[3-(2-chlorophenyl)-1-(4-methoxyphenyl)-1H-pyrazol-4-yl]methyl}[2-(4,6-dimethylpyrimidin-2-yl)ethyl]amine
• IUPAC Traditional name: {[3-(2-chlorophenyl)-1-(4-methoxyphenyl)pyrazol-4-yl]methyl}[2-(4,6-dimethylpyrimidin-2-yl)ethyl]amine
• Synonyms: N-{[3-(2-chlorophenyl)-1-(4-methoxyphenyl)-1H-pyrazol-4-yl]methyl}-2-(4,6-dimethyl-2-pyrimidinyl)ethanamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.5640663
• LogD (pH = 7.4): 2.983301
• Log P: 4.7616816
• Molar Refractivity: 128.3699 cm^3
• Polarizability: 51.073418 Å^3
• Polar Surface Area: 64.86 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 4.72
• LOG S: -6.65
• Polar Surface Area: 64.86 Å^2
• Rotatable Bonds: 7