3-{3-[3-(3,4-difluorophenyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]propyl}pyridine

• ChemBase ID: 775896
• Molecular Formular: C20H20F2N4
• Molecular Mass: 354.3964064
• Monoisotopic Mass: 354.1656031
• SMILES: c12c(n[nH]c1CCN(C2)CCCc1cnccc1)c1cc(c(cc1)F)F
• Canonical SMILES: Fc1ccc(cc1F)c1n[nH]c2c1CN(CCCc1cccnc1)CC2
• InChI: InChI=1S/C20H20F2N4/c21-17-6-5-15(11-18(17)22)20-16-13-26(10-7-19(16)24-25-20)9-2-4-14-3-1-8-23-12-14/h1,3,5-6,8,11-12H,2,4,7,9-10,13H2,(H,24,25)
• InChIKey: HCLTYCGTPKBNQB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{3-[3-(3,4-difluorophenyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]propyl}pyridine
• IUPAC Traditional name: 3-{3-[3-(3,4-difluorophenyl)-1H,4H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]propyl}pyridine
• Synonyms: 3-(3,4-difluorophenyl)-5-(3-pyridin-3-ylpropyl)-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.364636
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.5292044
• LogD (pH = 7.4): 2.5576873
• Log P: 3.508525
• Molar Refractivity: 98.5943 cm^3
• Polarizability: 37.76357 Å^3
• Polar Surface Area: 44.81 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.96
• LOG S: -2.0
• Polar Surface Area: 44.81 Å^2
• Rotatable Bonds: 5