{[1-(2,5-dimethylphenyl)-3-phenyl-1H-pyrazol-4-yl]methyl}(oxolan-2-ylmethyl)amine

• ChemBase ID: 351532
• Molecular Formular: C23H27N3O
• Molecular Mass: 361.47998
• Monoisotopic Mass: 361.2154125
• SMILES: n1(nc(c(c1)CNCC1OCCC1)c1ccccc1)c1c(ccc(c1)C)C
• Canonical SMILES: Cc1ccc(c(c1)n1cc(c(n1)c1ccccc1)CNCC1CCCO1)C
• InChI: InChI=1S/C23H27N3O/c1-17-10-11-18(2)22(13-17)26-16-20(14-24-15-21-9-6-12-27-21)23(25-26)19-7-4-3-5-8-19/h3-5,7-8,10-11,13,16,21,24H,6,9,12,14-15H2,1-2H3
• InChIKey: FDPHRUHXSITOPE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {[1-(2,5-dimethylphenyl)-3-phenyl-1H-pyrazol-4-yl]methyl}(oxolan-2-ylmethyl)amine
• IUPAC Traditional name: {[1-(2,5-dimethylphenyl)-3-phenylpyrazol-4-yl]methyl}(oxolan-2-ylmethyl)amine
• Synonyms: 1-[1-(2,5-dimethylphenyl)-3-phenyl-1H-pyrazol-4-yl]-N-(tetrahydro-2-furanylmethyl)methanamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.002494
• LogD (pH = 7.4): 3.3701193
• Log P: 5.0959206
• Molar Refractivity: 110.769 cm^3
• Polarizability: 44.529804 Å^3
• Polar Surface Area: 39.08 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 4.97
• LOG S: -5.47
• Polar Surface Area: 39.08 Å^2
• Rotatable Bonds: 6