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

• ChemBase ID: 496832
• Molecular Formular: C24H26F3N5O
• Molecular Mass: 457.4913496
• Monoisotopic Mass: 457.20894514
• SMILES: n12c(nnc1CCNC(=O)c1ccc(cc1)C)CCN(Cc1c(C(F)(F)F)cccc1)CC2
• Canonical SMILES: Cc1ccc(cc1)C(=O)NCCc1nnc2n1CCN(CC2)Cc1ccccc1C(F)(F)F
• InChI: InChI=1S/C24H26F3N5O/c1-17-6-8-18(9-7-17)23(33)28-12-10-21-29-30-22-11-13-31(14-15-32(21)22)16-19-4-2-3-5-20(19)24(25,26)27/h2-9H,10-16H2,1H3,(H,28,33)
• InChIKey: ZWMHPJDOFUCHDO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methyl-N-[2-(7-{[2-(trifluoromethyl)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-methyl-N-[2-(7-{[2-(trifluoromethyl)phenyl]methyl}-5H,6H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl)ethyl]benzamide
• Synonyms: 4-methyl-N-(2-{7-[2-(trifluoromethyl)benzyl]-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: 15.237908
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.1318326
• LogD (pH = 7.4): 2.8661027
• Log P: 3.4227629
• Molar Refractivity: 122.9674 cm^3
• Polarizability: 44.58845 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: 2.41
• LOG S: -6.06
• Polar Surface Area: 63.05 Å^2
• Rotatable Bonds: 6