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

• ChemBase ID: 862242
• Molecular Formular: C24H38N4O3
• Molecular Mass: 430.58352
• Monoisotopic Mass: 430.2943911
• SMILES: n1n(cc(c1)CNCc1cc(c(OCC(CN2CCCCCCC2)O)cc1)OC)CC
• Canonical SMILES: COc1cc(CNCc2cnn(c2)CC)ccc1OCC(CN1CCCCCCC1)O
• InChI: InChI=1S/C24H38N4O3/c1-3-28-17-21(16-26-28)15-25-14-20-9-10-23(24(13-20)30-2)31-19-22(29)18-27-11-7-5-4-6-8-12-27/h9-10,13,16-17,22,25,29H,3-8,11-12,14-15,18-19H2,1-2H3
• InChIKey: KJGVDILMYJRYEQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.079112
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -3.1766686
• LogD (pH = 7.4): -0.09687956
• Log P: 2.8532064
• Molar Refractivity: 135.8226 cm^3
• Polarizability: 48.563477 Å^3
• Polar Surface Area: 71.78 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 2
• Log P: 2.56
• LOG S: -3.47
• Polar Surface Area: 71.78 Å^2
• Rotatable Bonds: 9