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

• ChemBase ID: 329189
• Molecular Formular: C24H27F2N5O
• Molecular Mass: 439.5008864
• Monoisotopic Mass: 439.21836695
• SMILES: c1(n2c(nn1)CCN(Cc1c(cc(cc1)C)C)CC2)C(NC(=O)c1c(ccc(c1)F)F)C
• Canonical SMILES: Cc1ccc(c(c1)C)CN1CCn2c(CC1)nnc2C(NC(=O)c1cc(F)ccc1F)C
• InChI: InChI=1S/C24H27F2N5O/c1-15-4-5-18(16(2)12-15)14-30-9-8-22-28-29-23(31(22)11-10-30)17(3)27-24(32)20-13-19(25)6-7-21(20)26/h4-7,12-13,17H,8-11,14H2,1-3H3,(H,27,32)
• InChIKey: XQSJAJZELPKLMF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(1-{7-[(2,4-dimethylphenyl)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-[(2,4-dimethylphenyl)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-(2,4-dimethylbenzyl)-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: 12.596994
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.2257984
• LogD (pH = 7.4): 2.9880247
• Log P: 3.675491
• Molar Refractivity: 122.2622 cm^3
• Polarizability: 44.69415 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: 2.68
• LOG S: -5.88
• Polar Surface Area: 63.05 Å^2
• Rotatable Bonds: 5