5-(2,2-difluorocyclopropanecarbonyl)-1-[2-(4-methoxyphenyl)ethyl]-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylic acid

• ChemBase ID: 356992
• Molecular Formular: C20H21F2N3O4
• Molecular Mass: 405.3952464
• Monoisotopic Mass: 405.15001261
• SMILES: c12c(nn(c1CCN(C(=O)C1C(C1)(F)F)C2)CCc1ccc(cc1)OC)C(=O)O
• Canonical SMILES: COc1ccc(cc1)CCn1nc(c2c1CCN(C2)C(=O)C1CC1(F)F)C(=O)O
• InChI: InChI=1S/C20H21F2N3O4/c1-29-13-4-2-12(3-5-13)6-9-25-16-7-8-24(18(26)15-10-20(15,21)22)11-14(16)17(23-25)19(27)28/h2-5,15H,6-11H2,1H3,(H,27,28)
• InChIKey: ZZMWPTHSDGTSLR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(2,2-difluorocyclopropanecarbonyl)-1-[2-(4-methoxyphenyl)ethyl]-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylic acid
• IUPAC Traditional name: 5-(2,2-difluorocyclopropanecarbonyl)-1-[2-(4-methoxyphenyl)ethyl]-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylic acid
• Synonyms: 5-[(2,2-difluorocyclopropyl)carbonyl]-1-[2-(4-methoxyphenyl)ethyl]-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine-3-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.1321814
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.4904993
• LogD (pH = 7.4): -1.6059723
• Log P: 1.8507428
• Molar Refractivity: 111.5184 cm^3
• Polarizability: 37.36687 Å^3
• Polar Surface Area: 84.66 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.79
• LOG S: -2.83
• Polar Surface Area: 84.66 Å^2
• Rotatable Bonds: 6