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

• ChemBase ID: 323646
• Molecular Formular: C23H37N5O3
• Molecular Mass: 431.57158
• Monoisotopic Mass: 431.28964007
• SMILES: c1(c(nn(c1)C)C)CN(Cc1cc(OCC(CN2CCN(CC2)C)O)c(cc1)OC)C
• Canonical SMILES: COc1ccc(cc1OCC(CN1CCN(CC1)C)O)CN(Cc1cn(nc1C)C)C
• InChI: InChI=1S/C23H37N5O3/c1-18-20(15-27(4)24-18)14-26(3)13-19-6-7-22(30-5)23(12-19)31-17-21(29)16-28-10-8-25(2)9-11-28/h6-7,12,15,21,29H,8-11,13-14,16-17H2,1-5H3
• InChIKey: PVSIIODDEZABEJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.078741
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): -3.5732777
• LogD (pH = 7.4): -0.1111273
• Log P: 1.1184325
• Molar Refractivity: 135.6663 cm^3
• Polarizability: 48.16864 Å^3
• Polar Surface Area: 66.23 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 8
• H Donor: 1
• Log P: 0.07
• LOG S: -0.96
• Polar Surface Area: 66.23 Å^2
• Rotatable Bonds: 9