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

• ChemBase ID: 778387
• Molecular Formular: C25H31N5O2
• Molecular Mass: 433.54594
• Monoisotopic Mass: 433.24777526
• SMILES: n12c(nnc1CCN(Cc1cc(Oc3ccccc3)ccc1)CC2)CNC(=O)C(CC)C
• Canonical SMILES: CCC(C(=O)NCc1nnc2n1CCN(CC2)Cc1cccc(c1)Oc1ccccc1)C
• InChI: InChI=1S/C25H31N5O2/c1-3-19(2)25(31)26-17-24-28-27-23-12-13-29(14-15-30(23)24)18-20-8-7-11-22(16-20)32-21-9-5-4-6-10-21/h4-11,16,19H,3,12-15,17-18H2,1-2H3,(H,26,31)
• InChIKey: IYBXHSHJBCAGFL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.353986
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.70326763
• LogD (pH = 7.4): 2.462256
• Log P: 3.1286838
• Molar Refractivity: 126.6258 cm^3
• Polarizability: 48.283768 Å^3
• Polar Surface Area: 72.28 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 2.87
• LOG S: -4.45
• Polar Surface Area: 72.28 Å^2
• Rotatable Bonds: 7