1-(4-{[3-(2-fluorophenyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]methyl}thiophen-2-yl)ethan-1-one

• ChemBase ID: 420199
• Molecular Formular: C19H18FN3OS
• Molecular Mass: 355.4291232
• Monoisotopic Mass: 355.11546143
• SMILES: c12c(n[nH]c1CCN(C2)Cc1cc(sc1)C(=O)C)c1c(F)cccc1
• Canonical SMILES: Fc1ccccc1c1n[nH]c2c1CN(CC2)Cc1csc(c1)C(=O)C
• InChI: InChI=1S/C19H18FN3OS/c1-12(24)18-8-13(11-25-18)9-23-7-6-17-15(10-23)19(22-21-17)14-4-2-3-5-16(14)20/h2-5,8,11H,6-7,9-10H2,1H3,(H,21,22)
• InChIKey: QLAUVJQQVPAJBC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-{[3-(2-fluorophenyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]methyl}thiophen-2-yl)ethan-1-one
• IUPAC Traditional name: 1-(4-{[3-(2-fluorophenyl)-1H,4H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]methyl}thiophen-2-yl)ethanone
• Synonyms: 1-(4-{[3-(2-fluorophenyl)-1,4,6,7-tetrahydro-5H-pyrazolo[4,3-c]pyridin-5-yl]methyl}-2-thienyl)ethanone

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.011567
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.4753907
• LogD (pH = 7.4): 3.2890894
• Log P: 3.3207943
• Molar Refractivity: 98.4715 cm^3
• Polarizability: 37.814304 Å^3
• Polar Surface Area: 48.99 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.63
• LOG S: -4.33
• Polar Surface Area: 48.99 Å^2
• Rotatable Bonds: 4