{[1-(2-methoxyphenyl)-1H-pyrazol-4-yl]methyl}({1-[5-methyl-1-(naphthalen-1-yl)-1H-pyrazol-4-yl]ethyl})amine

• ChemBase ID: 502160
• Molecular Formular: C27H27N5O
• Molecular Mass: 437.53618
• Monoisotopic Mass: 437.22156051
• SMILES: n1(c(c(cn1)C(NCc1cn(nc1)c1c(OC)cccc1)C)C)c1c2c(ccc1)cccc2
• Canonical SMILES: COc1ccccc1n1ncc(c1)CNC(c1cnn(c1C)c1cccc2c1cccc2)C
• InChI: InChI=1S/C27H27N5O/c1-19(28-15-21-16-29-31(18-21)26-12-6-7-14-27(26)33-3)24-17-30-32(20(24)2)25-13-8-10-22-9-4-5-11-23(22)25/h4-14,16-19,28H,15H2,1-3H3
• InChIKey: IVWUJBDYMLUEGW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {[1-(2-methoxyphenyl)-1H-pyrazol-4-yl]methyl}({1-[5-methyl-1-(naphthalen-1-yl)-1H-pyrazol-4-yl]ethyl})amine
• IUPAC Traditional name: {[1-(2-methoxyphenyl)pyrazol-4-yl]methyl}({1-[5-methyl-1-(naphthalen-1-yl)pyrazol-4-yl]ethyl})amine
• Synonyms: N-{[1-(2-methoxyphenyl)-1H-pyrazol-4-yl]methyl}-1-[5-methyl-1-(1-naphthyl)-1H-pyrazol-4-yl]ethanamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.3804085
• LogD (pH = 7.4): 4.1148076
• Log P: 4.8756466
• Molar Refractivity: 133.1239 cm^3
• Polarizability: 53.032772 Å^3
• Polar Surface Area: 56.9 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: 4.72
• LOG S: -6.84
• Polar Surface Area: 56.9 Å^2
• Rotatable Bonds: 6