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

• ChemBase ID: 459963
• Molecular Formular: C25H31N5O
• Molecular Mass: 417.54654
• Monoisotopic Mass: 417.25286064
• SMILES: n12c(nnc1CCN(CC2)Cc1ccc(CC(C)C)cc1)CNC(=O)c1ccccc1
• Canonical SMILES: CC(Cc1ccc(cc1)CN1CCc2n(CC1)c(nn2)CNC(=O)c1ccccc1)C
• InChI: InChI=1S/C25H31N5O/c1-19(2)16-20-8-10-21(11-9-20)18-29-13-12-23-27-28-24(30(23)15-14-29)17-26-25(31)22-6-4-3-5-7-22/h3-11,19H,12-18H2,1-2H3,(H,26,31)
• InChIKey: PGEAUSGMELZTFN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.840666
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.9608907
• LogD (pH = 7.4): 2.7306638
• Log P: 3.4840581
• Molar Refractivity: 126.0449 cm^3
• Polarizability: 47.259514 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: 3.24
• LOG S: -5.32
• Polar Surface Area: 63.05 Å^2
• Rotatable Bonds: 6