3-phenyl-N-{1-[7-(quinolin-6-ylmethyl)-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl}propanamide

• ChemBase ID: 567568
• Molecular Formular: C27H30N6O
• Molecular Mass: 454.5667
• Monoisotopic Mass: 454.24810961
• SMILES: n12c(nnc1CCN(Cc1cc3c(nccc3)cc1)CC2)C(NC(=O)CCc1ccccc1)C
• Canonical SMILES: O=C(NC(c1nnc2n1CCN(CC2)Cc1ccc2c(c1)cccn2)C)CCc1ccccc1
• InChI: InChI=1S/C27H30N6O/c1-20(29-26(34)12-10-21-6-3-2-4-7-21)27-31-30-25-13-15-32(16-17-33(25)27)19-22-9-11-24-23(18-22)8-5-14-28-24/h2-9,11,14,18,20H,10,12-13,15-17,19H2,1H3,(H,29,34)
• InChIKey: WSEHDGGDAIRQAN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-phenyl-N-{1-[7-(quinolin-6-ylmethyl)-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl}propanamide
• IUPAC Traditional name: 3-phenyl-N-{1-[7-(quinolin-6-ylmethyl)-5H,6H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl}propanamide
• Synonyms: 3-phenyl-N-{1-[7-(6-quinolinylmethyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl}propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.211536
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.5256554
• LogD (pH = 7.4): 2.310754
• Log P: 2.9456332
• Molar Refractivity: 134.3207 cm^3
• Polarizability: 52.346733 Å^3
• Polar Surface Area: 75.94 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: 1.69
• LOG S: -5.41
• Polar Surface Area: 75.94 Å^2
• Rotatable Bonds: 7