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

• ChemBase ID: 484579
• Molecular Formular: C24H27N3O3
• Molecular Mass: 405.48948
• Monoisotopic Mass: 405.20524174
• SMILES: c1(c(nn(c1)c1ccccc1)c1cc2c(OCO2)cc1)CN(CC1OCCCC1)C
• Canonical SMILES: CN(Cc1cn(nc1c1ccc2c(c1)OCO2)c1ccccc1)CC1CCCCO1
• InChI: InChI=1S/C24H27N3O3/c1-26(16-21-9-5-6-12-28-21)14-19-15-27(20-7-3-2-4-8-20)25-24(19)18-10-11-22-23(13-18)30-17-29-22/h2-4,7-8,10-11,13,15,21H,5-6,9,12,14,16-17H2,1H3
• InChIKey: RKYODAQITQCKCD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 1.6621153
• LogD (pH = 7.4): 3.4168532
• Log P: 4.519928
• Molar Refractivity: 116.3492 cm^3
• Polarizability: 47.063953 Å^3
• Polar Surface Area: 48.75 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 4.53
• LOG S: -3.34
• Polar Surface Area: 48.75 Å^2
• Rotatable Bonds: 6