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

• ChemBase ID: 688344
• Molecular Formular: C24H38N4O3
• Molecular Mass: 430.58352
• Monoisotopic Mass: 430.2943911
• SMILES: n1c(cc([nH]1)C)CN(Cc1c(cc(cc1)OC)OCC(CN1CCCCCCC1)O)C
• Canonical SMILES: COc1ccc(c(c1)OCC(CN1CCCCCCC1)O)CN(Cc1n[nH]c(c1)C)C
• InChI: InChI=1S/C24H38N4O3/c1-19-13-21(26-25-19)16-27(2)15-20-9-10-23(30-3)14-24(20)31-18-22(29)17-28-11-7-5-4-6-8-12-28/h9-10,13-14,22,29H,4-8,11-12,15-18H2,1-3H3,(H,25,26)
• InChIKey: QFJAXFAFOFIROO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.935457
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -1.1834251
• LogD (pH = 7.4): 0.9663259
• Log P: 3.0368035
• Molar Refractivity: 125.7802 cm^3
• Polarizability: 48.564972 Å^3
• Polar Surface Area: 73.85 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 3.71
• LOG S: -2.66
• Polar Surface Area: 73.85 Å^2
• Rotatable Bonds: 9