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

• ChemBase ID: 398649
• Molecular Formular: C26H33N5O2
• Molecular Mass: 447.57252
• Monoisotopic Mass: 447.26342532
• SMILES: n12c(nnc1CCNC(=O)C(C)C)CCN(CC2)Cc1ccc(OCc2ccccc2)cc1
• Canonical SMILES: CC(C(=O)NCCc1nnc2n1CCN(CC2)Cc1ccc(cc1)OCc1ccccc1)C
• InChI: InChI=1S/C26H33N5O2/c1-20(2)26(32)27-14-12-24-28-29-25-13-15-30(16-17-31(24)25)18-21-8-10-23(11-9-21)33-19-22-6-4-3-5-7-22/h3-11,20H,12-19H2,1-2H3,(H,27,32)
• InChIKey: MCTMZCUWRYAYOB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.510344
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.5005056
• LogD (pH = 7.4): 2.2671096
• Log P: 2.9876425
• Molar Refractivity: 131.5592 cm^3
• Polarizability: 50.065662 Å^3
• Polar Surface Area: 72.28 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 1.61
• LOG S: -5.01
• Polar Surface Area: 72.28 Å^2
• Rotatable Bonds: 8