1-(diethylamino)-3-[5-({ethyl[2-(1H-pyrazol-1-yl)ethyl]amino}methyl)-2-methoxyphenoxy]propan-2-ol

• ChemBase ID: 423672
• Molecular Formular: C22H36N4O3
• Molecular Mass: 404.54624
• Monoisotopic Mass: 404.27874103
• SMILES: n1(nccc1)CCN(Cc1cc(OCC(CN(CC)CC)O)c(cc1)OC)CC
• Canonical SMILES: CCN(Cc1ccc(c(c1)OCC(CN(CC)CC)O)OC)CCn1cccn1
• InChI: InChI=1S/C22H36N4O3/c1-5-24(6-2)17-20(27)18-29-22-15-19(9-10-21(22)28-4)16-25(7-3)13-14-26-12-8-11-23-26/h8-12,15,20,27H,5-7,13-14,16-18H2,1-4H3
• InChIKey: BMAQCKBOSGIIDR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(diethylamino)-3-[5-({ethyl[2-(1H-pyrazol-1-yl)ethyl]amino}methyl)-2-methoxyphenoxy]propan-2-ol
• IUPAC Traditional name: 1-(diethylamino)-3-[5-({ethyl[2-(pyrazol-1-yl)ethyl]amino}methyl)-2-methoxyphenoxy]propan-2-ol
• Synonyms: 1-(diethylamino)-3-[5-({ethyl[2-(1H-pyrazol-1-yl)ethyl]amino}methyl)-2-methoxyphenoxy]-2-propanol

CALCULATED PROPERTIES

JChem

• Polarizability: 45.612717 Å^3
• Polar Surface Area: 62.99 Å^2
• Rotatable Bonds: 14
• Lipinski's Rule of Five: true
• Acid pKa: 14.079082
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -3.8660753
• LogD (pH = 7.4): -0.6518277
• Log P: 2.2876143
• Molar Refractivity: 128.7469 cm^3

供应商提供(Chembridge)

• Polar Surface Area: 62.99 Å^2
• Rotatable Bonds: 9
• H Acceptors: 7
• H Donor: 1
• Log P: 2.9
• LOG S: -2.11