1-[benzyl(methyl)amino]-3-[4-({[2-(1H-pyrazol-1-yl)ethyl]amino}methyl)phenoxy]propan-2-ol

• ChemBase ID: 699032
• Molecular Formular: C23H30N4O2
• Molecular Mass: 394.5099
• Monoisotopic Mass: 394.23687622
• SMILES: n1(nccc1)CCNCc1ccc(OCC(CN(Cc2ccccc2)C)O)cc1
• Canonical SMILES: OC(CN(Cc1ccccc1)C)COc1ccc(cc1)CNCCn1cccn1
• InChI: InChI=1S/C23H30N4O2/c1-26(17-21-6-3-2-4-7-21)18-22(28)19-29-23-10-8-20(9-11-23)16-24-13-15-27-14-5-12-25-27/h2-12,14,22,24,28H,13,15-19H2,1H3
• InChIKey: AQOPSECYUKYRBY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[benzyl(methyl)amino]-3-[4-({[2-(1H-pyrazol-1-yl)ethyl]amino}methyl)phenoxy]propan-2-ol
• IUPAC Traditional name: 1-[benzyl(methyl)amino]-3-[4-({[2-(pyrazol-1-yl)ethyl]amino}methyl)phenoxy]propan-2-ol
• Synonyms: 1-[benzyl(methyl)amino]-3-[4-({[2-(1H-pyrazol-1-yl)ethyl]amino}methyl)phenoxy]-2-propanol

CALCULATED PROPERTIES

JChem

• Polar Surface Area: 62.55 Å^2
• Rotatable Bonds: 12
• Lipinski's Rule of Five: true
• Acid pKa: 14.079036
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -3.2393148
• LogD (pH = 7.4): -0.02451481
• Log P: 2.716287
• Molar Refractivity: 127.3558 cm^3
• Polarizability: 45.332413 Å^3

供应商提供(Chembridge)

• Polar Surface Area: 62.55 Å^2
• Rotatable Bonds: 12
• H Acceptors: 6
• H Donor: 2
• Log P: 2.9
• LOG S: -2.9