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

• ChemBase ID: 464707
• Molecular Formular: C28H28N6O2
• Molecular Mass: 480.56092
• Monoisotopic Mass: 480.22737417
• SMILES: n12c(nnc1CCN(C(=O)c1ccc(cc1)c1ccccc1)CC2)CNC(=O)CCc1cnccc1
• Canonical SMILES: O=C(NCc1nnc2n1CCN(CC2)C(=O)c1ccc(cc1)c1ccccc1)CCc1cccnc1
• InChI: InChI=1S/C28H28N6O2/c35-27(13-8-21-5-4-15-29-19-21)30-20-26-32-31-25-14-16-33(17-18-34(25)26)28(36)24-11-9-23(10-12-24)22-6-2-1-3-7-22/h1-7,9-12,15,19H,8,13-14,16-18,20H2,(H,30,35)
• InChIKey: POTMLUVVZPLHMK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[7-(4-phenylbenzoyl)-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]methyl}-3-(pyridin-3-yl)propanamide
• IUPAC Traditional name: N-{[7-(4-phenylbenzoyl)-5H,6H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]methyl}-3-(pyridin-3-yl)propanamide
• Synonyms: N-{[7-(4-biphenylylcarbonyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]methyl}-3-(3-pyridinyl)propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.982773
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.913395
• LogD (pH = 7.4): 2.004039
• Log P: 2.005363
• Molar Refractivity: 139.2139 cm^3
• Polarizability: 53.53885 Å^3
• Polar Surface Area: 93.01 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 0.65
• LOG S: -6.27
• Polar Surface Area: 93.01 Å^2
• Rotatable Bonds: 7