3-(2-fluoro-4-methoxyphenyl)-4-{2H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-ylmethyl}-1H-pyrazole

• ChemBase ID: 623846
• Molecular Formular: C17H18FN5O
• Molecular Mass: 327.3561232
• Monoisotopic Mass: 327.14953844
• SMILES: c1(c(c2c(cc(cc2)OC)F)n[nH]c1)CN1Cc2c(n[nH]c2)CC1
• Canonical SMILES: COc1ccc(c(c1)F)c1n[nH]cc1CN1CCc2c(C1)c[nH]n2
• InChI: InChI=1S/C17H18FN5O/c1-24-13-2-3-14(15(18)6-13)17-12(8-20-22-17)10-23-5-4-16-11(9-23)7-19-21-16/h2-3,6-8H,4-5,9-10H2,1H3,(H,19,21)(H,20,22)
• InChIKey: XEFQIUOIUNOYEP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2-fluoro-4-methoxyphenyl)-4-{2H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-ylmethyl}-1H-pyrazole
• IUPAC Traditional name: 3-(2-fluoro-4-methoxyphenyl)-4-{2H,4H,6H,7H-pyrazolo[4,3-c]pyridin-5-ylmethyl}-1H-pyrazole
• Synonyms: 5-{[3-(2-fluoro-4-methoxyphenyl)-1H-pyrazol-4-yl]methyl}-4,5,6,7-tetrahydro-2H-pyrazolo[4,3-c]pyridine

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.105745
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.33834997
• LogD (pH = 7.4): 1.9782032
• Log P: 2.3353019
• Molar Refractivity: 90.7637 cm^3
• Polarizability: 34.73708 Å^3
• Polar Surface Area: 69.83 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.97
• LOG S: -2.26
• Polar Surface Area: 69.83 Å^2
• Rotatable Bonds: 4