{[3-(2H-1,3-benzodioxol-5-yl)-1-phenyl-1H-pyrazol-4-yl]methyl}(methyl)[2-(oxan-2-yl)ethyl]amine

• ChemBase ID: 332560
• Molecular Formular: C25H29N3O3
• Molecular Mass: 419.51606
• Monoisotopic Mass: 419.2208918
• SMILES: c1(c(nn(c1)c1ccccc1)c1cc2c(OCO2)cc1)CN(CCC1OCCCC1)C
• Canonical SMILES: CN(Cc1cn(nc1c1ccc2c(c1)OCO2)c1ccccc1)CCC1CCCCO1
• InChI: InChI=1S/C25H29N3O3/c1-27(13-12-22-9-5-6-14-29-22)16-20-17-28(21-7-3-2-4-8-21)26-25(20)19-10-11-23-24(15-19)31-18-30-23/h2-4,7-8,10-11,15,17,22H,5-6,9,12-14,16,18H2,1H3
• InChIKey: KPFORANFLGMYAZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {[3-(2H-1,3-benzodioxol-5-yl)-1-phenyl-1H-pyrazol-4-yl]methyl}(methyl)[2-(oxan-2-yl)ethyl]amine
• IUPAC Traditional name: {[3-(2H-1,3-benzodioxol-5-yl)-1-phenylpyrazol-4-yl]methyl}(methyl)[2-(oxan-2-yl)ethyl]amine
• Synonyms: N-{[3-(1,3-benzodioxol-5-yl)-1-phenyl-1H-pyrazol-4-yl]methyl}-N-methyl-2-(tetrahydro-2H-pyran-2-yl)ethanamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 1.3456494
• LogD (pH = 7.4): 2.905381
• Log P: 4.579888
• Molar Refractivity: 121.2146 cm^3
• Polarizability: 48.909546 Å^3
• Polar Surface Area: 48.75 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 4.76
• LOG S: -4.54
• Polar Surface Area: 48.75 Å^2
• Rotatable Bonds: 7