2-(2H-1,3-benzodioxol-5-yloxy)-1-{3-cyclobutyl-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl}propan-1-one

• ChemBase ID: 711807
• Molecular Formular: C20H23N3O4
• Molecular Mass: 369.41432
• Monoisotopic Mass: 369.16885623
• SMILES: c12c(n[nH]c2CCN(C1)C(=O)C(Oc1cc2c(OCO2)cc1)C)C1CCC1
• Canonical SMILES: O=C(N1CCc2c(C1)c(n[nH]2)C1CCC1)C(Oc1ccc2c(c1)OCO2)C
• InChI: InChI=1S/C20H23N3O4/c1-12(27-14-5-6-17-18(9-14)26-11-25-17)20(24)23-8-7-16-15(10-23)19(22-21-16)13-3-2-4-13/h5-6,9,12-13H,2-4,7-8,10-11H2,1H3,(H,21,22)
• InChIKey: FVTIZLLNGDBIAV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2H-1,3-benzodioxol-5-yloxy)-1-{3-cyclobutyl-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl}propan-1-one
• IUPAC Traditional name: 2-(2H-1,3-benzodioxol-5-yloxy)-1-{3-cyclobutyl-1H,4H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl}propan-1-one
• Synonyms: 5-[2-(1,3-benzodioxol-5-yloxy)propanoyl]-3-cyclobutyl-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.371951
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.241114
• LogD (pH = 7.4): 2.24154
• Log P: 2.2415454
• Molar Refractivity: 98.6714 cm^3
• Polarizability: 37.989136 Å^3
• Polar Surface Area: 76.68 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.91
• LOG S: -3.53
• Polar Surface Area: 76.68 Å^2
• Rotatable Bonds: 4