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

• ChemBase ID: 349493
• Molecular Formular: C22H24FN5O2S
• Molecular Mass: 441.5216632
• Monoisotopic Mass: 441.16347425
• SMILES: n12c(nnc1CCN(C(=O)CCCc1sccc1)CC2)CNC(=O)c1cc(F)ccc1
• Canonical SMILES: Fc1cccc(c1)C(=O)NCc1nnc2n1CCN(CC2)C(=O)CCCc1cccs1
• InChI: InChI=1S/C22H24FN5O2S/c23-17-5-1-4-16(14-17)22(30)24-15-20-26-25-19-9-10-27(11-12-28(19)20)21(29)8-2-6-18-7-3-13-31-18/h1,3-5,7,13-14H,2,6,8-12,15H2,(H,24,30)
• InChIKey: JHAHYLHZJCIVHC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-fluoro-N-({7-[4-(thiophen-2-yl)butanoyl]-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-[4-(thiophen-2-yl)butanoyl]-5H,6H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl}methyl)benzamide
• Synonyms: 3-fluoro-N-({7-[4-(2-thienyl)butanoyl]-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: 14.137266
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.0759058
• LogD (pH = 7.4): 2.075961
• Log P: 2.0759618
• Molar Refractivity: 118.0959 cm^3
• Polarizability: 43.72864 Å^3
• Polar Surface Area: 80.12 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.03
• LOG S: -6.07
• Polar Surface Area: 80.12 Å^2
• Rotatable Bonds: 7