2-[3-(thiophen-2-yl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-5-carbonyl]-4H-chromen-4-one

• ChemBase ID: 710593
• Molecular Formular: C20H15N3O3S
• Molecular Mass: 377.4164
• Monoisotopic Mass: 377.08341236
• SMILES: c12c(n[nH]c2CCN(C(=O)c2cc(=O)c3c(o2)cccc3)C1)c1sccc1
• Canonical SMILES: O=C(c1cc(=O)c2c(o1)cccc2)N1CCc2c(C1)c(n[nH]2)c1cccs1
• InChI: InChI=1S/C20H15N3O3S/c24-15-10-17(26-16-5-2-1-4-12(15)16)20(25)23-8-7-14-13(11-23)19(22-21-14)18-6-3-9-27-18/h1-6,9-10H,7-8,11H2,(H,21,22)
• InChIKey: RDNNRPAJQKGJDK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[3-(thiophen-2-yl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-5-carbonyl]-4H-chromen-4-one
• IUPAC Traditional name: 2-[3-(thiophen-2-yl)-1H,4H,6H,7H-pyrazolo[4,3-c]pyridine-5-carbonyl]chromen-4-one
• Synonyms: 2-{[3-(2-thienyl)-1,4,6,7-tetrahydro-5H-pyrazolo[4,3-c]pyridin-5-yl]carbonyl}-4H-chromen-4-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.863975
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.5075657
• LogD (pH = 7.4): 2.5075839
• Log P: 2.5075855
• Molar Refractivity: 103.4606 cm^3
• Polarizability: 39.47294 Å^3
• Polar Surface Area: 75.29 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.56
• LOG S: -4.14
• Polar Surface Area: 79.2 Å^2
• Rotatable Bonds: 2