4-{4H,5H,6H,7H-thieno[3,2-c]pyridin-5-ylmethyl}-3-(3,4,5-trimethoxyphenyl)-1H-pyrazole

• ChemBase ID: 436247
• Molecular Formular: C20H23N3O3S
• Molecular Mass: 385.47992
• Monoisotopic Mass: 385.14601261
• SMILES: c1(c(c2cc(c(c(c2)OC)OC)OC)n[nH]c1)CN1Cc2c(scc2)CC1
• Canonical SMILES: COc1cc(cc(c1OC)OC)c1n[nH]cc1CN1CCc2c(C1)ccs2
• InChI: InChI=1S/C20H23N3O3S/c1-24-16-8-14(9-17(25-2)20(16)26-3)19-15(10-21-22-19)12-23-6-4-18-13(11-23)5-7-27-18/h5,7-10H,4,6,11-12H2,1-3H3,(H,21,22)
• InChIKey: XXXPNQLUSYOHPT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{4H,5H,6H,7H-thieno[3,2-c]pyridin-5-ylmethyl}-3-(3,4,5-trimethoxyphenyl)-1H-pyrazole
• IUPAC Traditional name: 4-{4H,6H,7H-thieno[3,2-c]pyridin-5-ylmethyl}-3-(3,4,5-trimethoxyphenyl)-1H-pyrazole
• Synonyms: 5-{[3-(3,4,5-trimethoxyphenyl)-1H-pyrazol-4-yl]methyl}-4,5,6,7-tetrahydrothieno[3,2-c]pyridine

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.443683
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.1419584
• LogD (pH = 7.4): 2.8811038
• Log P: 3.4561315
• Molar Refractivity: 107.3644 cm^3
• Polarizability: 41.958073 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: 2.84
• LOG S: -2.84
• Polar Surface Area: 59.61 Å^2
• Rotatable Bonds: 3