{[4-(1-{[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-methyl-1H-pyrazol-4-yl]methyl}pyrrolidin-2-yl)phenyl]methyl}dimethylamine

• ChemBase ID: 690510
• Molecular Formular: C26H32N4O2
• Molecular Mass: 432.55788
• Monoisotopic Mass: 432.25252628
• SMILES: c1(c(nn(c1)C)c1cc2c(OCCO2)cc1)CN1C(c2ccc(CN(C)C)cc2)CCC1
• Canonical SMILES: CN(Cc1ccc(cc1)C1CCCN1Cc1cn(nc1c1ccc2c(c1)OCCO2)C)C
• InChI: InChI=1S/C26H32N4O2/c1-28(2)16-19-6-8-20(9-7-19)23-5-4-12-30(23)18-22-17-29(3)27-26(22)21-10-11-24-25(15-21)32-14-13-31-24/h6-11,15,17,23H,4-5,12-14,16,18H2,1-3H3
• InChIKey: BOZXVPQREWTDEG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {[4-(1-{[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-methyl-1H-pyrazol-4-yl]methyl}pyrrolidin-2-yl)phenyl]methyl}dimethylamine
• IUPAC Traditional name: {[4-(1-{[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-methylpyrazol-4-yl]methyl}pyrrolidin-2-yl)phenyl]methyl}dimethylamine
• Synonyms: 1-[4-(1-{[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-methyl-1H-pyrazol-4-yl]methyl}-2-pyrrolidinyl)phenyl]-N,N-dimethylmethanamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -2.25473
• LogD (pH = 7.4): 0.99606586
• Log P: 4.0201454
• Molar Refractivity: 139.5922 cm^3
• Polarizability: 50.83129 Å^3
• Polar Surface Area: 42.76 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: 4.07
• LOG S: -3.14
• Polar Surface Area: 42.76 Å^2
• Rotatable Bonds: 5