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

• ChemBase ID: 459477
• Molecular Formular: C22H21F4N5O
• Molecular Mass: 447.4286528
• Monoisotopic Mass: 447.1682232
• SMILES: c1(n2c(nn1)CCN(Cc1cc(cc(c1)F)F)CC2)C(NC(=O)c1c(ccc(c1)F)F)C
• Canonical SMILES: Fc1cc(CN2CCc3n(CC2)c(nn3)C(NC(=O)c2cc(F)ccc2F)C)cc(c1)F
• InChI: InChI=1S/C22H21F4N5O/c1-13(27-22(32)18-11-15(23)2-3-19(18)26)21-29-28-20-4-5-30(6-7-31(20)21)12-14-8-16(24)10-17(25)9-14/h2-3,8-11,13H,4-7,12H2,1H3,(H,27,32)
• InChIKey: NGJYNOFNGXYQAR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.596991
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.65190697
• LogD (pH = 7.4): 2.3840652
• Log P: 2.9340522
• Molar Refractivity: 112.6126 cm^3
• Polarizability: 40.702435 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: 2.02
• LOG S: -5.67
• Polar Surface Area: 63.05 Å^2
• Rotatable Bonds: 5