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

• ChemBase ID: 865664
• Molecular Formular: C17H14ClFN4
• Molecular Mass: 328.7712632
• Monoisotopic Mass: 328.08910237
• SMILES: c12c(CN(C2)c2ncc(cc2)Cl)cnn1Cc1ccc(F)cc1
• Canonical SMILES: Fc1ccc(cc1)Cn1ncc2c1CN(C2)c1ccc(cn1)Cl
• InChI: InChI=1S/C17H14ClFN4/c18-14-3-6-17(20-8-14)22-10-13-7-21-23(16(13)11-22)9-12-1-4-15(19)5-2-12/h1-8H,9-11H2
• InChIKey: WJBFGZGNMUYXKB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-chloro-2-{1-[(4-fluorophenyl)methyl]-1H,4H,5H,6H-pyrrolo[3,4-c]pyrazol-5-yl}pyridine
• IUPAC Traditional name: 5-chloro-2-{1-[(4-fluorophenyl)methyl]-4H,6H-pyrrolo[3,4-c]pyrazol-5-yl}pyridine
• Synonyms: 5-(5-chloropyridin-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): 3.7260954
• LogD (pH = 7.4): 3.7525082
• Log P: 3.752856
• Molar Refractivity: 100.2251 cm^3
• Polarizability: 32.82622 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: 2.92
• LOG S: -4.09
• Polar Surface Area: 33.95 Å^2
• Rotatable Bonds: 3