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

• ChemBase ID: 553182
• Molecular Formular: C22H24N6O
• Molecular Mass: 388.46556
• Monoisotopic Mass: 388.20115942
• SMILES: c1(c(nn(c1)C)c1ccc(Oc2ccccc2)cc1)CNC(Cn1ncnc1)C
• Canonical SMILES: CC(Cn1cncn1)NCc1cn(nc1c1ccc(cc1)Oc1ccccc1)C
• InChI: InChI=1S/C22H24N6O/c1-17(13-28-16-23-15-25-28)24-12-19-14-27(2)26-22(19)18-8-10-21(11-9-18)29-20-6-4-3-5-7-20/h3-11,14-17,24H,12-13H2,1-2H3
• InChIKey: HBKSBSJOGGBHRV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {[1-methyl-3-(4-phenoxyphenyl)-1H-pyrazol-4-yl]methyl}[1-(1H-1,2,4-triazol-1-yl)propan-2-yl]amine
• IUPAC Traditional name: {[1-methyl-3-(4-phenoxyphenyl)pyrazol-4-yl]methyl}[1-(1,2,4-triazol-1-yl)propan-2-yl]amine
• Synonyms: N-{[1-methyl-3-(4-phenoxyphenyl)-1H-pyrazol-4-yl]methyl}-1-(1H-1,2,4-triazol-1-yl)-2-propanamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.43407008
• LogD (pH = 7.4): 1.9345614
• Log P: 3.4524539
• Molar Refractivity: 135.7997 cm^3
• Polarizability: 44.51863 Å^3
• Polar Surface Area: 69.79 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: 3.66
• LOG S: -3.53
• Polar Surface Area: 69.79 Å^2
• Rotatable Bonds: 8