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

• ChemBase ID: 726857
• Molecular Formular: C25H29N5O2
• Molecular Mass: 431.53006
• Monoisotopic Mass: 431.23212519
• SMILES: n12c(nnc1CCN(C(=O)c1ccc(cc1)c1ccccc1)CC2)CNC(=O)C(CC)C
• Canonical SMILES: CCC(C(=O)NCc1nnc2n1CCN(CC2)C(=O)c1ccc(cc1)c1ccccc1)C
• InChI: InChI=1S/C25H29N5O2/c1-3-18(2)24(31)26-17-23-28-27-22-13-14-29(15-16-30(22)23)25(32)21-11-9-20(10-12-21)19-7-5-4-6-8-19/h4-12,18H,3,13-17H2,1-2H3,(H,26,31)
• InChIKey: TYYKJSYYPYWTOR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.121197
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.6321616
• LogD (pH = 7.4): 2.6322162
• Log P: 2.6322176
• Molar Refractivity: 125.8503 cm^3
• Polarizability: 48.527096 Å^3
• Polar Surface Area: 80.12 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.41
• LOG S: -5.76
• Polar Surface Area: 80.12 Å^2
• Rotatable Bonds: 5