1-[benzyl(methyl)amino]-3-[2-methoxy-5-({[2-(1H-pyrazol-4-yl)ethyl]amino}methyl)phenoxy]propan-2-ol

• ChemBase ID: 557200
• Molecular Formular: C24H32N4O3
• Molecular Mass: 424.53588
• Monoisotopic Mass: 424.2474409
• SMILES: n1[nH]cc(c1)CCNCc1cc(OCC(CN(Cc2ccccc2)C)O)c(cc1)OC
• Canonical SMILES: COc1ccc(cc1OCC(CN(Cc1ccccc1)C)O)CNCCc1c[nH]nc1
• InChI: InChI=1S/C24H32N4O3/c1-28(16-19-6-4-3-5-7-19)17-22(29)18-31-24-12-20(8-9-23(24)30-2)13-25-11-10-21-14-26-27-15-21/h3-9,12,14-15,22,25,29H,10-11,13,16-18H2,1-2H3,(H,26,27)
• InChIKey: RPXMKHMNWZDDIF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[benzyl(methyl)amino]-3-[2-methoxy-5-({[2-(1H-pyrazol-4-yl)ethyl]amino}methyl)phenoxy]propan-2-ol
• IUPAC Traditional name: 1-[benzyl(methyl)amino]-3-[2-methoxy-5-({[2-(1H-pyrazol-4-yl)ethyl]amino}methyl)phenoxy]propan-2-ol
• Synonyms: 1-[benzyl(methyl)amino]-3-[2-methoxy-5-({[2-(1H-pyrazol-4-yl)ethyl]amino}methyl)phenoxy]-2-propanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.063424
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): -3.4414508
• LogD (pH = 7.4): -0.58431923
• Log P: 2.6463532
• Molar Refractivity: 123.8816 cm^3
• Polarizability: 47.843372 Å^3
• Polar Surface Area: 82.64 Å^2
• Rotatable Bonds: 13
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 3
• Log P: 2.26
• LOG S: -2.66
• Polar Surface Area: 82.64 Å^2
• Rotatable Bonds: 12