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

• ChemBase ID: 580035
• Molecular Formular: C24H32N4O2
• Molecular Mass: 408.53648
• Monoisotopic Mass: 408.25252628
• SMILES: n1[nH]cc(c1)CCN(Cc1ccc(OCC(CN(Cc2ccccc2)C)O)cc1)C
• Canonical SMILES: OC(CN(Cc1ccccc1)C)COc1ccc(cc1)CN(CCc1c[nH]nc1)C
• InChI: InChI=1S/C24H32N4O2/c1-27(13-12-22-14-25-26-15-22)16-21-8-10-24(11-9-21)30-19-23(29)18-28(2)17-20-6-4-3-5-7-20/h3-11,14-15,23,29H,12-13,16-19H2,1-2H3,(H,25,26)
• InChIKey: JOCKXROVMHHUSX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.063497
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -2.9840903
• LogD (pH = 7.4): 0.29587573
• Log P: 3.1870723
• Molar Refractivity: 122.7131 cm^3
• Polarizability: 47.179024 Å^3
• Polar Surface Area: 64.62 Å^2
• Rotatable Bonds: 12
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 2.99
• LOG S: -2.51
• Polar Surface Area: 64.62 Å^2
• Rotatable Bonds: 12