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

• ChemBase ID: 318066
• Molecular Formular: C25H30FN5O2
• Molecular Mass: 451.5364032
• Monoisotopic Mass: 451.23835345
• SMILES: n12c(nnc1CCN(C(=O)C13CC4CC(C1)CC(C3)C4)CC2)CNC(=O)c1cc(F)ccc1
• Canonical SMILES: Fc1cccc(c1)C(=O)NCc1nnc2n1CCN(CC2)C(=O)C12CC3CC(C2)CC(C1)C3
• InChI: InChI=1S/C25H30FN5O2/c26-20-3-1-2-19(11-20)23(32)27-15-22-29-28-21-4-5-30(6-7-31(21)22)24(33)25-12-16-8-17(13-25)10-18(9-16)14-25/h1-3,11,16-18H,4-10,12-15H2,(H,27,32)
• InChIKey: UCFSRKCPWWRNPX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[7-(adamantane-1-carbonyl)-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-(adamantane-1-carbonyl)-5H,6H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]methyl}-3-fluorobenzamide
• Synonyms: N-{[7-(1-adamantylcarbonyl)-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): 2.042649
• LogD (pH = 7.4): 2.0427244
• Log P: 2.0427253
• Molar Refractivity: 122.8727 cm^3
• Polarizability: 46.15527 Å^3
• Polar Surface Area: 80.12 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.34
• LOG S: -5.61
• Polar Surface Area: 80.12 Å^2
• Rotatable Bonds: 4