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

• ChemBase ID: 404619
• Molecular Formular: C24H32N4O2
• Molecular Mass: 408.53648
• Monoisotopic Mass: 408.25252628
• SMILES: n1n(cc(c1)CNCc1ccc(OCC(CN(Cc2ccccc2)C)O)cc1)CC
• Canonical SMILES: CCn1ncc(c1)CNCc1ccc(cc1)OCC(CN(Cc1ccccc1)C)O
• InChI: InChI=1S/C24H32N4O2/c1-3-28-17-22(15-26-28)14-25-13-20-9-11-24(12-10-20)30-19-23(29)18-27(2)16-21-7-5-4-6-8-21/h4-12,15,17,23,25,29H,3,13-14,16,18-19H2,1-2H3
• InChIKey: VMBBAXPOLHGQDV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Molar Refractivity: 132.628 cm^3
• Polarizability: 47.17277 Å^3
• Polar Surface Area: 62.55 Å^2
• Rotatable Bonds: 12
• Lipinski's Rule of Five: true
• Acid pKa: 14.079034
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -2.69752
• LogD (pH = 7.4): 0.7294443
• Log P: 2.9958472

供应商提供(Chembridge)

• Polar Surface Area: 62.55 Å^2
• Rotatable Bonds: 11
• H Acceptors: 6
• H Donor: 2
• Log P: 2.36
• LOG S: -3.48