{1-[5-(2-methoxyphenoxymethyl)-1H-pyrazole-3-carbonyl]-4-methylpiperazin-2-yl}methanol

• ChemBase ID: 358089
• Molecular Formular: C18H24N4O4
• Molecular Mass: 360.40756
• Monoisotopic Mass: 360.17975527
• SMILES: c1(C(=O)N2C(CN(CC2)C)CO)n[nH]c(c1)COc1c(OC)cccc1
• Canonical SMILES: OCC1CN(C)CCN1C(=O)c1n[nH]c(c1)COc1ccccc1OC
• InChI: InChI=1S/C18H24N4O4/c1-21-7-8-22(14(10-21)11-23)18(24)15-9-13(19-20-15)12-26-17-6-4-3-5-16(17)25-2/h3-6,9,14,23H,7-8,10-12H2,1-2H3,(H,19,20)
• InChIKey: QGOBVXUWDPACFS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {1-[5-(2-methoxyphenoxymethyl)-1H-pyrazole-3-carbonyl]-4-methylpiperazin-2-yl}methanol
• IUPAC Traditional name: {1-[5-(2-methoxyphenoxymethyl)-1H-pyrazole-3-carbonyl]-4-methylpiperazin-2-yl}methanol
• Synonyms: [1-({5-[(2-methoxyphenoxy)methyl]-1H-pyrazol-3-yl}carbonyl)-4-methylpiperazin-2-yl]methanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.074686
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -0.5745439
• LogD (pH = 7.4): 0.44944698
• Log P: 0.5071889
• Molar Refractivity: 97.6743 cm^3
• Polarizability: 37.114883 Å^3
• Polar Surface Area: 90.92 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: -1.1
• LOG S: -2.2
• Polar Surface Area: 90.92 Å^2
• Rotatable Bonds: 6