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

• ChemBase ID: 435458
• Molecular Formular: C24H30F3N5O2
• Molecular Mass: 477.5225096
• Monoisotopic Mass: 477.23515989
• SMILES: n12c(nnc1CCNC(=O)C1CCCCC1)CCN(C(=O)Cc1cc(C(F)(F)F)ccc1)CC2
• Canonical SMILES: O=C(C1CCCCC1)NCCc1nnc2n1CCN(CC2)C(=O)Cc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C24H30F3N5O2/c25-24(26,27)19-8-4-5-17(15-19)16-22(33)31-12-10-21-30-29-20(32(21)14-13-31)9-11-28-23(34)18-6-2-1-3-7-18/h4-5,8,15,18H,1-3,6-7,9-14,16H2,(H,28,34)
• InChIKey: BVJPNSVQURKPSR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(7-{2-[3-(trifluoromethyl)phenyl]acetyl}-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl)ethyl]cyclohexanecarboxamide
• IUPAC Traditional name: N-[2-(7-{2-[3-(trifluoromethyl)phenyl]acetyl}-5H,6H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl)ethyl]cyclohexanecarboxamide
• Synonyms: N-[2-(7-{2-[3-(trifluoromethyl)phenyl]acetyl}-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl)ethyl]cyclohexanecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.462973
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.5053477
• LogD (pH = 7.4): 2.5054293
• Log P: 2.5054302
• Molar Refractivity: 122.8384 cm^3
• Polarizability: 45.536503 Å^3
• Polar Surface Area: 80.12 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: 2.49
• LOG S: -6.54
• Polar Surface Area: 80.12 Å^2
• Rotatable Bonds: 6