5-chloro-3-fluoro-2-{1-[(4-fluorophenyl)methyl]-1H,4H,5H,6H-pyrrolo[3,4-c]pyrazol-5-yl}pyridine

• ChemBase ID: 601786
• Molecular Formular: C17H13ClF2N4
• Molecular Mass: 346.7617264
• Monoisotopic Mass: 346.07968056
• SMILES: c12c(CN(c3ncc(cc3F)Cl)C2)cnn1Cc1ccc(F)cc1
• Canonical SMILES: Fc1ccc(cc1)Cn1ncc2c1CN(C2)c1ncc(cc1F)Cl
• InChI: InChI=1S/C17H13ClF2N4/c18-13-5-15(20)17(21-7-13)23-9-12-6-22-24(16(12)10-23)8-11-1-3-14(19)4-2-11/h1-7H,8-10H2
• InChIKey: YYWWMWSPEUZQEK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-chloro-3-fluoro-2-{1-[(4-fluorophenyl)methyl]-1H,4H,5H,6H-pyrrolo[3,4-c]pyrazol-5-yl}pyridine
• IUPAC Traditional name: 5-chloro-3-fluoro-2-{1-[(4-fluorophenyl)methyl]-4H,6H-pyrrolo[3,4-c]pyrazol-5-yl}pyridine
• Synonyms: 5-(5-chloro-3-fluoropyridin-2-yl)-1-(4-fluorobenzyl)-1,4,5,6-tetrahydropyrrolo[3,4-c]pyrazole

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.8953846
• LogD (pH = 7.4): 3.895556
• Log P: 3.895558
• Molar Refractivity: 100.4415 cm^3
• Polarizability: 32.5722 Å^3
• Polar Surface Area: 33.95 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 0
• Log P: 2.83
• LOG S: -4.14
• Polar Surface Area: 33.95 Å^2
• Rotatable Bonds: 3