4-{[3-(3,4,5-trimethoxyphenyl)-1H-pyrazol-4-yl]methyl}thiomorpholine

• ChemBase ID: 577577
• Molecular Formular: C17H23N3O3S
• Molecular Mass: 349.44782
• Monoisotopic Mass: 349.14601261
• SMILES: c1(c(c2cc(c(c(c2)OC)OC)OC)n[nH]c1)CN1CCSCC1
• Canonical SMILES: COc1cc(cc(c1OC)OC)c1n[nH]cc1CN1CCSCC1
• InChI: InChI=1S/C17H23N3O3S/c1-21-14-8-12(9-15(22-2)17(14)23-3)16-13(10-18-19-16)11-20-4-6-24-7-5-20/h8-10H,4-7,11H2,1-3H3,(H,18,19)
• InChIKey: CIESUIOXXQYVKY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{[3-(3,4,5-trimethoxyphenyl)-1H-pyrazol-4-yl]methyl}thiomorpholine
• IUPAC Traditional name: 4-{[3-(3,4,5-trimethoxyphenyl)-1H-pyrazol-4-yl]methyl}thiomorpholine
• Synonyms: 4-{[3-(3,4,5-trimethoxyphenyl)-1H-pyrazol-4-yl]methyl}thiomorpholine

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.443792
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.14531627
• LogD (pH = 7.4): 1.5874529
• Log P: 2.1400473
• Molar Refractivity: 97.802 cm^3
• Polarizability: 38.701912 Å^3
• Polar Surface Area: 59.61 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.78
• LOG S: -2.0
• Polar Surface Area: 59.61 Å^2
• Rotatable Bonds: 3