5-{[3-(3,4-difluorophenyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]methyl}-1-(2-methoxyethyl)-1H-imidazole

• ChemBase ID: 457428
• Molecular Formular: C19H21F2N5O
• Molecular Mass: 373.3997464
• Monoisotopic Mass: 373.17141676
• SMILES: c12c(n[nH]c1CCN(C2)Cc1n(cnc1)CCOC)c1cc(c(cc1)F)F
• Canonical SMILES: COCCn1cncc1CN1CCc2c(C1)c(n[nH]2)c1ccc(c(c1)F)F
• InChI: InChI=1S/C19H21F2N5O/c1-27-7-6-26-12-22-9-14(26)10-25-5-4-18-15(11-25)19(24-23-18)13-2-3-16(20)17(21)8-13/h2-3,8-9,12H,4-7,10-11H2,1H3,(H,23,24)
• InChIKey: GXRKISZERZWBFG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-{[3-(3,4-difluorophenyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]methyl}-1-(2-methoxyethyl)-1H-imidazole
• IUPAC Traditional name: 5-{[3-(3,4-difluorophenyl)-1H,4H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]methyl}-1-(2-methoxyethyl)imidazole
• Synonyms: 3-(3,4-difluorophenyl)-5-{[1-(2-methoxyethyl)-1H-imidazol-5-yl]methyl}-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.364454
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.019007554
• LogD (pH = 7.4): 1.7450176
• Log P: 1.971199
• Molar Refractivity: 100.1677 cm^3
• Polarizability: 38.03914 Å^3
• Polar Surface Area: 58.97 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.75
• LOG S: -1.55
• Polar Surface Area: 58.97 Å^2
• Rotatable Bonds: 6