3-(furan-2-yl)-1-[3-(phenoxymethyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]propan-1-one

• ChemBase ID: 558243
• Molecular Formular: C20H21N3O3
• Molecular Mass: 351.39904
• Monoisotopic Mass: 351.15829155
• SMILES: c12c(n[nH]c1CCN(C2)C(=O)CCc1occc1)COc1ccccc1
• Canonical SMILES: O=C(N1CCc2c(C1)c(n[nH]2)COc1ccccc1)CCc1ccco1
• InChI: InChI=1S/C20H21N3O3/c24-20(9-8-16-7-4-12-25-16)23-11-10-18-17(13-23)19(22-21-18)14-26-15-5-2-1-3-6-15/h1-7,12H,8-11,13-14H2,(H,21,22)
• InChIKey: MXRRDGHRDKNOMV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(furan-2-yl)-1-[3-(phenoxymethyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]propan-1-one
• IUPAC Traditional name: 3-(furan-2-yl)-1-[3-(phenoxymethyl)-1H,4H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]propan-1-one
• Synonyms: 5-[3-(2-furyl)propanoyl]-3-(phenoxymethyl)-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.231708
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.008414
• LogD (pH = 7.4): 2.008424
• Log P: 2.0084305
• Molar Refractivity: 98.2782 cm^3
• Polarizability: 37.23409 Å^3
• Polar Surface Area: 71.36 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.47
• LOG S: -3.02
• Polar Surface Area: 71.36 Å^2
• Rotatable Bonds: 6