5-[3-(2,4-difluorophenyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]-1-phenyl-1H-1,2,3,4-tetrazole

• ChemBase ID: 865082
• Molecular Formular: C19H15F2N7
• Molecular Mass: 379.3661064
• Monoisotopic Mass: 379.13569996
• SMILES: c1(n(nnn1)c1ccccc1)N1Cc2c(n[nH]c2CC1)c1c(cc(cc1)F)F
• Canonical SMILES: Fc1ccc(c(c1)F)c1n[nH]c2c1CN(CC2)c1nnnn1c1ccccc1
• InChI: InChI=1S/C19H15F2N7/c20-12-6-7-14(16(21)10-12)18-15-11-27(9-8-17(15)22-23-18)19-24-25-26-28(19)13-4-2-1-3-5-13/h1-7,10H,8-9,11H2,(H,22,23)
• InChIKey: IJJDGDRUXQEVLM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[3-(2,4-difluorophenyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]-1-phenyl-1H-1,2,3,4-tetrazole
• IUPAC Traditional name: 5-[3-(2,4-difluorophenyl)-1H,4H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]-1-phenyl-1,2,3,4-tetrazole
• Synonyms: 3-(2,4-difluorophenyl)-5-(1-phenyl-1H-tetrazol-5-yl)-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.090562
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 3.8811946
• LogD (pH = 7.4): 3.8812876
• Log P: 3.8812888
• Molar Refractivity: 103.6893 cm^3
• Polarizability: 38.18934 Å^3
• Polar Surface Area: 75.52 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 4.11
• LOG S: -5.48
• Polar Surface Area: 75.52 Å^2
• Rotatable Bonds: 3