methyl[2-(1-methyl-1H-pyrazol-4-yl)ethyl]{[1-methyl-3-(4-phenoxyphenyl)-1H-pyrazol-4-yl]methyl}amine

• ChemBase ID: 541822
• Molecular Formular: C24H27N5O
• Molecular Mass: 401.50408
• Monoisotopic Mass: 401.22156051
• SMILES: c1(c(nn(c1)C)c1ccc(Oc2ccccc2)cc1)CN(CCc1cn(nc1)C)C
• Canonical SMILES: CN(Cc1cn(nc1c1ccc(cc1)Oc1ccccc1)C)CCc1cnn(c1)C
• InChI: InChI=1S/C24H27N5O/c1-27(14-13-19-15-25-28(2)16-19)17-21-18-29(3)26-24(21)20-9-11-23(12-10-20)30-22-7-5-4-6-8-22/h4-12,15-16,18H,13-14,17H2,1-3H3
• InChIKey: CHNSOIQQYNXGPG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl[2-(1-methyl-1H-pyrazol-4-yl)ethyl]{[1-methyl-3-(4-phenoxyphenyl)-1H-pyrazol-4-yl]methyl}amine
• IUPAC Traditional name: methyl({[1-methyl-3-(4-phenoxyphenyl)pyrazol-4-yl]methyl})[2-(1-methylpyrazol-4-yl)ethyl]amine
• Synonyms: N-methyl-N-{[1-methyl-3-(4-phenoxyphenyl)-1H-pyrazol-4-yl]methyl}-2-(1-methyl-1H-pyrazol-4-yl)ethanamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.0782548
• LogD (pH = 7.4): 2.6332347
• Log P: 4.3168597
• Molar Refractivity: 142.7801 cm^3
• Polarizability: 47.19006 Å^3
• Polar Surface Area: 48.11 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 3.97
• LOG S: -4.97
• Polar Surface Area: 48.11 Å^2
• Rotatable Bonds: 8