3-benzyl-7-[1-(4-methoxyphenyl)cyclopentanecarbonyl]-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepine

• ChemBase ID: 448544
• Molecular Formular: C26H30N4O2
• Molecular Mass: 430.542
• Monoisotopic Mass: 430.23687622
• SMILES: n12c(nnc1CCN(C(=O)C1(c3ccc(cc3)OC)CCCC1)CC2)Cc1ccccc1
• Canonical SMILES: COc1ccc(cc1)C1(CCCC1)C(=O)N1CCn2c(CC1)nnc2Cc1ccccc1
• InChI: InChI=1S/C26H30N4O2/c1-32-22-11-9-21(10-12-22)26(14-5-6-15-26)25(31)29-16-13-23-27-28-24(30(23)18-17-29)19-20-7-3-2-4-8-20/h2-4,7-12H,5-6,13-19H2,1H3
• InChIKey: PTZIFVMUMOARGQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-benzyl-7-[1-(4-methoxyphenyl)cyclopentanecarbonyl]-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepine
• IUPAC Traditional name: 3-benzyl-7-[1-(4-methoxyphenyl)cyclopentanecarbonyl]-5H,6H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepine
• Synonyms: 3-benzyl-7-{[1-(4-methoxyphenyl)cyclopentyl]carbonyl}-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.5831146
• LogD (pH = 7.4): 3.5834267
• Log P: 3.5834308
• Molar Refractivity: 125.82 cm^3
• Polarizability: 47.892006 Å^3
• Polar Surface Area: 60.25 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 4.3
• LOG S: -4.88
• Polar Surface Area: 60.25 Å^2
• Rotatable Bonds: 4