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

• ChemBase ID: 511028
• Molecular Formular: C21H22F3N5O2
• Molecular Mass: 433.4268896
• Monoisotopic Mass: 433.17255963
• SMILES: n12c(nnc1CCNC(=O)c1occc1)CCN(CC2)Cc1ccc(C(F)(F)F)cc1
• Canonical SMILES: O=C(c1ccco1)NCCc1nnc2n1CCN(CC2)Cc1ccc(cc1)C(F)(F)F
• InChI: InChI=1S/C21H22F3N5O2/c22-21(23,24)16-5-3-15(4-6-16)14-28-10-8-19-27-26-18(29(19)12-11-28)7-9-25-20(30)17-2-1-13-31-17/h1-6,13H,7-12,14H2,(H,25,30)
• InChIKey: MDGFHGIJMQOSSH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.024201
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.52685475
• LogD (pH = 7.4): 1.2406714
• Log P: 1.9695882
• Molar Refractivity: 110.3171 cm^3
• Polarizability: 39.835533 Å^3
• Polar Surface Area: 76.19 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 1.09
• LOG S: -5.29
• Polar Surface Area: 76.19 Å^2
• Rotatable Bonds: 6