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

• ChemBase ID: 626806
• Molecular Formular: C25H29N3O3
• Molecular Mass: 419.51606
• Monoisotopic Mass: 419.2208918
• SMILES: c1(c(nn(c1)Cc1ccccc1)c1cc2c(OCO2)cc1)CN(CC1OCCCC1)C
• Canonical SMILES: CN(Cc1cn(nc1c1ccc2c(c1)OCO2)Cc1ccccc1)CC1CCCCO1
• InChI: InChI=1S/C25H29N3O3/c1-27(17-22-9-5-6-12-29-22)15-21-16-28(14-19-7-3-2-4-8-19)26-25(21)20-10-11-23-24(13-20)31-18-30-23/h2-4,7-8,10-11,13,16,22H,5-6,9,12,14-15,17-18H2,1H3
• InChIKey: ILXLHNJEVVYJAK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {[3-(2H-1,3-benzodioxol-5-yl)-1-benzyl-1H-pyrazol-4-yl]methyl}(methyl)(oxan-2-ylmethyl)amine
• IUPAC Traditional name: {[3-(2H-1,3-benzodioxol-5-yl)-1-benzylpyrazol-4-yl]methyl}(methyl)(oxan-2-ylmethyl)amine
• Synonyms: 1-[3-(1,3-benzodioxol-5-yl)-1-benzyl-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): 1.7018921
• LogD (pH = 7.4): 3.4512043
• Log P: 4.5864425
• Molar Refractivity: 131.5035 cm^3
• Polarizability: 48.13497 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: 4.36
• LOG S: -3.25
• Polar Surface Area: 48.75 Å^2
• Rotatable Bonds: 7