N-({7-[3-(2-chlorophenyl)propanoyl]-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl}methyl)-3-fluorobenzamide

• ChemBase ID: 817072
• Molecular Formular: C23H23ClFN5O2
• Molecular Mass: 455.9124232
• Monoisotopic Mass: 455.1524309
• SMILES: n12c(nnc1CCN(C(=O)CCc1c(Cl)cccc1)CC2)CNC(=O)c1cc(F)ccc1
• Canonical SMILES: Fc1cccc(c1)C(=O)NCc1nnc2n1CCN(CC2)C(=O)CCc1ccccc1Cl
• InChI: InChI=1S/C23H23ClFN5O2/c24-19-7-2-1-4-16(19)8-9-22(31)29-11-10-20-27-28-21(30(20)13-12-29)15-26-23(32)17-5-3-6-18(25)14-17/h1-7,14H,8-13,15H2,(H,26,32)
• InChIKey: VWKBKUHTNQKLII-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-({7-[3-(2-chlorophenyl)propanoyl]-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl}methyl)-3-fluorobenzamide
• IUPAC Traditional name: N-({7-[3-(2-chlorophenyl)propanoyl]-5H,6H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl}methyl)-3-fluorobenzamide
• Synonyms: N-({7-[3-(2-chlorophenyl)propanoyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl}methyl)-3-fluorobenzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.137266
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.3225005
• LogD (pH = 7.4): 2.3225558
• Log P: 2.3225565
• Molar Refractivity: 121.2558 cm^3
• Polarizability: 45.092674 Å^3
• Polar Surface Area: 80.12 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.49
• LOG S: -6.2
• Polar Surface Area: 80.12 Å^2
• Rotatable Bonds: 6