3-(4-methoxyphenyl)-5-(thiophene-3-carbonyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine

• ChemBase ID: 563524
• Molecular Formular: C18H17N3O2S
• Molecular Mass: 339.41148
• Monoisotopic Mass: 339.1041478
• SMILES: c12c(n[nH]c2CCN(C(=O)c2cscc2)C1)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)c1n[nH]c2c1CN(CC2)C(=O)c1cscc1
• InChI: InChI=1S/C18H17N3O2S/c1-23-14-4-2-12(3-5-14)17-15-10-21(8-6-16(15)19-20-17)18(22)13-7-9-24-11-13/h2-5,7,9,11H,6,8,10H2,1H3,(H,19,20)
• InChIKey: XVLCUFASNAPNEX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4-methoxyphenyl)-5-(thiophene-3-carbonyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine
• IUPAC Traditional name: 3-(4-methoxyphenyl)-5-(thiophene-3-carbonyl)-1H,4H,6H,7H-pyrazolo[4,3-c]pyridine
• Synonyms: 3-(4-methoxyphenyl)-5-(3-thienylcarbonyl)-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.119053
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.6868234
• LogD (pH = 7.4): 2.6869285
• Log P: 2.68693
• Molar Refractivity: 94.8605 cm^3
• Polarizability: 36.47516 Å^3
• Polar Surface Area: 58.22 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.08
• LOG S: -4.31
• Polar Surface Area: 58.22 Å^2
• Rotatable Bonds: 3