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

• ChemBase ID: 384667
• Molecular Formular: C25H30FN5O
• Molecular Mass: 435.5370032
• Monoisotopic Mass: 435.24343883
• SMILES: n12c(nnc1CCNC(=O)c1ccc(cc1)F)CCN(CC2)Cc1ccc(cc1)C(C)C
• Canonical SMILES: Fc1ccc(cc1)C(=O)NCCc1nnc2n1CCN(CC2)Cc1ccc(cc1)C(C)C
• InChI: InChI=1S/C25H30FN5O/c1-18(2)20-5-3-19(4-6-20)17-30-14-12-24-29-28-23(31(24)16-15-30)11-13-27-25(32)21-7-9-22(26)10-8-21/h3-10,18H,11-17H2,1-2H3,(H,27,32)
• InChIKey: GVLQFJGOWUJDOG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.761333
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.89200366
• LogD (pH = 7.4): 2.662178
• Log P: 3.419204
• Molar Refractivity: 126.3597 cm^3
• Polarizability: 46.909355 Å^3
• Polar Surface Area: 63.05 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: 2.8
• LOG S: -6.18
• Polar Surface Area: 63.05 Å^2
• Rotatable Bonds: 6