5-{1-[(4-fluorophenyl)methyl]-1H,4H,5H,6H-pyrrolo[3,4-c]pyrazole-5-carbonyl}-1-methyl-1H-1,2,3-benzotriazole

• ChemBase ID: 701490
• Molecular Formular: C20H17FN6O
• Molecular Mass: 376.3869832
• Monoisotopic Mass: 376.14478741
• SMILES: c12c(CN(C(=O)c3cc4nnn(c4cc3)C)C2)cnn1Cc1ccc(F)cc1
• Canonical SMILES: Fc1ccc(cc1)Cn1ncc2c1CN(C2)C(=O)c1ccc2c(c1)nnn2C
• InChI: InChI=1S/C20H17FN6O/c1-25-18-7-4-14(8-17(18)23-24-25)20(28)26-11-15-9-22-27(19(15)12-26)10-13-2-5-16(21)6-3-13/h2-9H,10-12H2,1H3
• InChIKey: XDNNORCYMNMDLN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-{1-[(4-fluorophenyl)methyl]-1H,4H,5H,6H-pyrrolo[3,4-c]pyrazole-5-carbonyl}-1-methyl-1H-1,2,3-benzotriazole
• IUPAC Traditional name: 5-{1-[(4-fluorophenyl)methyl]-4H,6H-pyrrolo[3,4-c]pyrazole-5-carbonyl}-1-methyl-1,2,3-benzotriazole
• Synonyms: 5-{[1-(4-fluorobenzyl)-4,6-dihydropyrrolo[3,4-c]pyrazol-5(1H)-yl]carbonyl}-1-methyl-1H-1,2,3-benzotriazole

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.413638
• LogD (pH = 7.4): 2.4136868
• Log P: 2.4136872
• Molar Refractivity: 124.923 cm^3
• Polarizability: 38.73602 Å^3
• Polar Surface Area: 68.84 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 0.77
• LOG S: -2.6
• Polar Surface Area: 68.84 Å^2
• Rotatable Bonds: 3