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

• ChemBase ID: 512410
• Molecular Formular: C24H32N4O2
• Molecular Mass: 408.53648
• Monoisotopic Mass: 408.25252628
• SMILES: n1n(ccc1)CCCNCc1ccc(OCC(CN(Cc2ccccc2)C)O)cc1
• Canonical SMILES: OC(CN(Cc1ccccc1)C)COc1ccc(cc1)CNCCCn1cccn1
• InChI: InChI=1S/C24H32N4O2/c1-27(18-22-7-3-2-4-8-22)19-23(29)20-30-24-11-9-21(10-12-24)17-25-13-5-15-28-16-6-14-26-28/h2-4,6-12,14,16,23,25,29H,5,13,15,17-20H2,1H3
• InChIKey: FUWTZWIQWOHVOD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.07905
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -3.338178
• LogD (pH = 7.4): -0.64567333
• Log P: 2.7762468
• Molar Refractivity: 132.2212 cm^3
• Polarizability: 47.176994 Å^3
• Polar Surface Area: 62.55 Å^2
• Rotatable Bonds: 13
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 3.16
• LOG S: -3.3
• Polar Surface Area: 62.55 Å^2
• Rotatable Bonds: 13