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

• ChemBase ID: 594607
• Molecular Formular: C21H21F3N6O2
• Molecular Mass: 446.4256496
• Monoisotopic Mass: 446.1678086
• SMILES: n12c(nnc1CCN(CC2)Cc1ccc(OC(F)(F)F)cc1)CNC(=O)c1ncccc1
• Canonical SMILES: O=C(c1ccccn1)NCc1nnc2n1CCN(CC2)Cc1ccc(cc1)OC(F)(F)F
• InChI: InChI=1S/C21H21F3N6O2/c22-21(23,24)32-16-6-4-15(5-7-16)14-29-10-8-18-27-28-19(30(18)12-11-29)13-26-20(31)17-3-1-2-9-25-17/h1-7,9H,8,10-14H2,(H,26,31)
• InChIKey: WFSXTNPFACDAOQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.421071
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -0.080569066
• LogD (pH = 7.4): 1.6846023
• Log P: 2.3937697
• Molar Refractivity: 107.7945 cm^3
• Polarizability: 40.92911 Å^3
• Polar Surface Area: 85.17 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: 1.9
• LOG S: -4.66
• Polar Surface Area: 85.17 Å^2
• Rotatable Bonds: 6