1-(azocan-1-yl)-3-[5-({[(1,3-dimethyl-1H-pyrazol-4-yl)methyl](methyl)amino}methyl)-2-methoxyphenoxy]propan-2-ol

• ChemBase ID: 747806
• Molecular Formular: C25H40N4O3
• Molecular Mass: 444.6101
• Monoisotopic Mass: 444.31004116
• SMILES: c1(c(nn(c1)C)C)CN(Cc1cc(OCC(CN2CCCCCCC2)O)c(cc1)OC)C
• Canonical SMILES: COc1ccc(cc1OCC(CN1CCCCCCC1)O)CN(Cc1cn(nc1C)C)C
• InChI: InChI=1S/C25H40N4O3/c1-20-22(17-28(3)26-20)16-27(2)15-21-10-11-24(31-4)25(14-21)32-19-23(30)18-29-12-8-6-5-7-9-13-29/h10-11,14,17,23,30H,5-9,12-13,15-16,18-19H2,1-4H3
• InChIKey: ZCKPIYGIYKCAQX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(azocan-1-yl)-3-[5-({[(1,3-dimethyl-1H-pyrazol-4-yl)methyl](methyl)amino}methyl)-2-methoxyphenoxy]propan-2-ol
• IUPAC Traditional name: 1-(azocan-1-yl)-3-[5-({[(1,3-dimethylpyrazol-4-yl)methyl](methyl)amino}methyl)-2-methoxyphenoxy]propan-2-ol
• Synonyms: 1-(1-azocanyl)-3-(5-{[[(1,3-dimethyl-1H-pyrazol-4-yl)methyl](methyl)amino]methyl}-2-methoxyphenoxy)-2-propanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.079108
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -2.4559467
• LogD (pH = 7.4): 0.5972854
• Log P: 3.0108163
• Molar Refractivity: 140.9602 cm^3
• Polarizability: 50.3252 Å^3
• Polar Surface Area: 62.99 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: 3.33
• LOG S: -3.07
• Polar Surface Area: 62.99 Å^2
• Rotatable Bonds: 9