{[3-(2H-1,3-benzodioxol-5-yl)-1-benzyl-1H-pyrazol-4-yl]methyl}[(5-cyclopropyl-1H-pyrazol-3-yl)methyl]methylamine

• ChemBase ID: 390775
• Molecular Formular: C26H27N5O2
• Molecular Mass: 441.52488
• Monoisotopic Mass: 441.21647513
• SMILES: c1(c(nn(c1)Cc1ccccc1)c1cc2c(OCO2)cc1)CN(Cc1n[nH]c(c1)C1CC1)C
• Canonical SMILES: CN(Cc1cn(nc1c1ccc2c(c1)OCO2)Cc1ccccc1)Cc1n[nH]c(c1)C1CC1
• InChI: InChI=1S/C26H27N5O2/c1-30(16-22-12-23(28-27-22)19-7-8-19)14-21-15-31(13-18-5-3-2-4-6-18)29-26(21)20-9-10-24-25(11-20)33-17-32-24/h2-6,9-12,15,19H,7-8,13-14,16-17H2,1H3,(H,27,28)
• InChIKey: XREPHZGSYVZDMX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {[3-(2H-1,3-benzodioxol-5-yl)-1-benzyl-1H-pyrazol-4-yl]methyl}[(5-cyclopropyl-1H-pyrazol-3-yl)methyl]methylamine
• IUPAC Traditional name: {[3-(2H-1,3-benzodioxol-5-yl)-1-benzylpyrazol-4-yl]methyl}[(5-cyclopropyl-1H-pyrazol-3-yl)methyl]methylamine
• Synonyms: 1-[3-(1,3-benzodioxol-5-yl)-1-benzyl-1H-pyrazol-4-yl]-N-[(5-cyclopropyl-1H-pyrazol-3-yl)methyl]-N-methylmethanamine

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.07336
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.947868
• LogD (pH = 7.4): 4.3113647
• Log P: 4.4567447
• Molar Refractivity: 138.7687 cm^3
• Polarizability: 50.07693 Å^3
• Polar Surface Area: 68.2 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 3.83
• LOG S: -5.42
• Polar Surface Area: 68.2 Å^2
• Rotatable Bonds: 8