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

• ChemBase ID: 333328
• Molecular Formular: C18H16ClN3O3
• Molecular Mass: 357.79094
• Monoisotopic Mass: 357.08801907
• SMILES: c12c(n[nH]c2CCN(C(=O)c2cocc2)C1)COc1cc(Cl)ccc1
• Canonical SMILES: Clc1cccc(c1)OCc1n[nH]c2c1CN(CC2)C(=O)c1cocc1
• InChI: InChI=1S/C18H16ClN3O3/c19-13-2-1-3-14(8-13)25-11-17-15-9-22(6-4-16(15)20-21-17)18(23)12-5-7-24-10-12/h1-3,5,7-8,10H,4,6,9,11H2,(H,20,21)
• InChIKey: KEACNOWAMQJVMP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(3-chlorophenoxymethyl)-5-(furan-3-carbonyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine
• IUPAC Traditional name: 3-(3-chlorophenoxymethyl)-5-(furan-3-carbonyl)-1H,4H,6H,7H-pyrazolo[4,3-c]pyridine
• Synonyms: 3-[(3-chlorophenoxy)methyl]-5-(3-furoyl)-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.231494
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.423631
• LogD (pH = 7.4): 2.423641
• Log P: 2.4236474
• Molar Refractivity: 94.3991 cm^3
• Polarizability: 35.261395 Å^3
• Polar Surface Area: 71.36 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.67
• LOG S: -4.08
• Polar Surface Area: 71.36 Å^2
• Rotatable Bonds: 4