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

• ChemBase ID: 494503
• Molecular Formular: C22H25F2N5O2
• Molecular Mass: 429.4630064
• Monoisotopic Mass: 429.19763151
• SMILES: c1(n2c(nn1)CCN(Cc1cc(c(cc1)F)F)CC2)C(NC(=O)c1cocc1)C(C)C
• Canonical SMILES: CC(C(c1nnc2n1CCN(CC2)Cc1ccc(c(c1)F)F)NC(=O)c1cocc1)C
• InChI: InChI=1S/C22H25F2N5O2/c1-14(2)20(25-22(30)16-6-10-31-13-16)21-27-26-19-5-7-28(8-9-29(19)21)12-15-3-4-17(23)18(24)11-15/h3-4,6,10-11,13-14,20H,5,7-9,12H2,1-2H3,(H,25,30)
• InChIKey: DPPCKZDMLOPGIT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.993315
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.38933083
• LogD (pH = 7.4): 2.1226244
• Log P: 2.6763892
• Molar Refractivity: 113.6888 cm^3
• Polarizability: 41.791477 Å^3
• Polar Surface Area: 76.19 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 1.91
• LOG S: -4.41
• Polar Surface Area: 76.19 Å^2
• Rotatable Bonds: 5