3-(2H-1,3-benzodioxol-5-yl)-5-[5-(methoxymethyl)furan-2-carbonyl]-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine

• ChemBase ID: 442937
• Molecular Formular: C20H19N3O5
• Molecular Mass: 381.38196
• Monoisotopic Mass: 381.13247072
• SMILES: c12c(n[nH]c2CCN(C(=O)c2oc(cc2)COC)C1)c1cc2c(OCO2)cc1
• Canonical SMILES: COCc1ccc(o1)C(=O)N1CCc2c(C1)c(n[nH]2)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C20H19N3O5/c1-25-10-13-3-5-17(28-13)20(24)23-7-6-15-14(9-23)19(22-21-15)12-2-4-16-18(8-12)27-11-26-16/h2-5,8H,6-7,9-11H2,1H3,(H,21,22)
• InChIKey: HTMYXLMZMYLRFD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2H-1,3-benzodioxol-5-yl)-5-[5-(methoxymethyl)furan-2-carbonyl]-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine
• IUPAC Traditional name: 3-(2H-1,3-benzodioxol-5-yl)-5-[5-(methoxymethyl)furan-2-carbonyl]-1H,4H,6H,7H-pyrazolo[4,3-c]pyridine
• Synonyms: 3-(1,3-benzodioxol-5-yl)-5-[5-(methoxymethyl)-2-furoyl]-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.068773
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.5433247
• LogD (pH = 7.4): 1.5434159
• Log P: 1.5434172
• Molar Refractivity: 100.8939 cm^3
• Polarizability: 39.03542 Å^3
• Polar Surface Area: 89.82 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 1.58
• LOG S: -3.38
• Polar Surface Area: 89.82 Å^2
• Rotatable Bonds: 3