4-{[3-(3,4-difluorophenyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]methyl}-1H-pyrazole-3-carboxylic acid

• ChemBase ID: 761567
• Molecular Formular: C17H15F2N5O2
• Molecular Mass: 359.3301064
• Monoisotopic Mass: 359.11938119
• SMILES: c12c(n[nH]c1CCN(C2)Cc1c(n[nH]c1)C(=O)O)c1cc(c(cc1)F)F
• Canonical SMILES: OC(=O)c1n[nH]cc1CN1CCc2c(C1)c(n[nH]2)c1ccc(c(c1)F)F
• InChI: InChI=1S/C17H15F2N5O2/c18-12-2-1-9(5-13(12)19)15-11-8-24(4-3-14(11)21-23-15)7-10-6-20-22-16(10)17(25)26/h1-2,5-6H,3-4,7-8H2,(H,20,22)(H,21,23)(H,25,26)
• InChIKey: CLTUGRFSBLZWAH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{[3-(3,4-difluorophenyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]methyl}-1H-pyrazole-3-carboxylic acid
• IUPAC Traditional name: 4-{[3-(3,4-difluorophenyl)-1H,4H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]methyl}-1H-pyrazole-3-carboxylic acid
• Synonyms: 4-{[3-(3,4-difluorophenyl)-1,4,6,7-tetrahydro-5H-pyrazolo[4,3-c]pyridin-5-yl]methyl}-1H-pyrazole-3-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.1247811
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -0.38509554
• LogD (pH = 7.4): -0.5907055
• Log P: -0.38581005
• Molar Refractivity: 91.9668 cm^3
• Polarizability: 34.31347 Å^3
• Polar Surface Area: 97.9 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 3
• Log P: 0.95
• LOG S: -2.63
• Polar Surface Area: 97.9 Å^2
• Rotatable Bonds: 4