3-fluoro-N-{[7-(thiophen-3-ylmethyl)-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]methyl}benzamide

• ChemBase ID: 485173
• Molecular Formular: C19H20FN5OS
• Molecular Mass: 385.4584032
• Monoisotopic Mass: 385.13725951
• SMILES: n12c(nnc1CCN(Cc1cscc1)CC2)CNC(=O)c1cc(F)ccc1
• Canonical SMILES: Fc1cccc(c1)C(=O)NCc1nnc2n1CCN(CC2)Cc1cscc1
• InChI: InChI=1S/C19H20FN5OS/c20-16-3-1-2-15(10-16)19(26)21-11-18-23-22-17-4-6-24(7-8-25(17)18)12-14-5-9-27-13-14/h1-3,5,9-10,13H,4,6-8,11-12H2,(H,21,26)
• InChIKey: UGPBAUFBWJHAMY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-fluoro-N-{[7-(thiophen-3-ylmethyl)-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]methyl}benzamide
• IUPAC Traditional name: 3-fluoro-N-{[7-(thiophen-3-ylmethyl)-5H,6H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]methyl}benzamide
• Synonyms: 3-fluoro-N-{[7-(3-thienylmethyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]methyl}benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.168791
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.7134418
• LogD (pH = 7.4): 1.0462202
• Log P: 1.7176242
• Molar Refractivity: 104.5753 cm^3
• Polarizability: 38.33687 Å^3
• Polar Surface Area: 63.05 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.5
• LOG S: -4.25
• Polar Surface Area: 63.05 Å^2
• Rotatable Bonds: 5