1-(azocan-1-yl)-3-[5-({[(1,5-dimethyl-1H-pyrazol-4-yl)methyl]amino}methyl)-2-methoxyphenoxy]propan-2-ol

• ChemBase ID: 575239
• Molecular Formular: C24H38N4O3
• Molecular Mass: 430.58352
• Monoisotopic Mass: 430.2943911
• SMILES: n1n(c(c(c1)CNCc1cc(OCC(CN2CCCCCCC2)O)c(cc1)OC)C)C
• Canonical SMILES: COc1ccc(cc1OCC(CN1CCCCCCC1)O)CNCc1cnn(c1C)C
• InChI: InChI=1S/C24H38N4O3/c1-19-21(16-26-27(19)2)15-25-14-20-9-10-23(30-3)24(13-20)31-18-22(29)17-28-11-7-5-4-6-8-12-28/h9-10,13,16,22,25,29H,4-8,11-12,14-15,17-18H2,1-3H3
• InChIKey: YCWDKYVXXWWZDQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(azocan-1-yl)-3-[5-({[(1,5-dimethyl-1H-pyrazol-4-yl)methyl]amino}methyl)-2-methoxyphenoxy]propan-2-ol
• IUPAC Traditional name: 1-(azocan-1-yl)-3-[5-({[(1,5-dimethylpyrazol-4-yl)methyl]amino}methyl)-2-methoxyphenoxy]propan-2-ol
• Synonyms: 1-(1-azocanyl)-3-[5-({[(1,5-dimethyl-1H-pyrazol-4-yl)methyl]amino}methyl)-2-methoxyphenoxy]-2-propanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.079109
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -3.3706799
• LogD (pH = 7.4): -0.29707542
• Log P: 2.6959596
• Molar Refractivity: 136.2237 cm^3
• Polarizability: 48.48463 Å^3
• Polar Surface Area: 71.78 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 2
• Log P: 2.25
• LOG S: -3.58
• Polar Surface Area: 71.78 Å^2
• Rotatable Bonds: 9