5-[3-(furan-2-yl)-3-phenylpropanoyl]-1-methyl-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylic acid

• ChemBase ID: 450126
• Molecular Formular: C21H21N3O4
• Molecular Mass: 379.40914
• Monoisotopic Mass: 379.15320617
• SMILES: c12c(nn(c1CCN(C2)C(=O)CC(c1occc1)c1ccccc1)C)C(=O)O
• Canonical SMILES: O=C(N1CCc2c(C1)c(nn2C)C(=O)O)CC(c1ccco1)c1ccccc1
• InChI: InChI=1S/C21H21N3O4/c1-23-17-9-10-24(13-16(17)20(22-23)21(26)27)19(25)12-15(18-8-5-11-28-18)14-6-3-2-4-7-14/h2-8,11,15H,9-10,12-13H2,1H3,(H,26,27)
• InChIKey: UEEFQECIYWJYIT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[3-(furan-2-yl)-3-phenylpropanoyl]-1-methyl-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylic acid
• IUPAC Traditional name: 5-[3-(furan-2-yl)-3-phenylpropanoyl]-1-methyl-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylic acid
• Synonyms: 5-[3-(2-furyl)-3-phenylpropanoyl]-1-methyl-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine-3-carboxylic acid

CALCULATED PROPERTIES

供应商提供(Chembridge)

• LOG S: -3.73
• Polar Surface Area: 88.57 Å^2
• Rotatable Bonds: 5
• H Acceptors: 5
• H Donor: 1
• Log P: 2.07

JChem

• Molar Refractivity: 114.3914 cm^3
• Polarizability: 38.845707 Å^3
• Polar Surface Area: 88.57 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• Acid pKa: 3.1321943
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.3148281
• LogD (pH = 7.4): -1.4306105
• Log P: 2.026043