2-[3-(2-phenylethyl)-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepine-7-carbonyl]quinoline

• ChemBase ID: 660549
• Molecular Formular: C24H23N5O
• Molecular Mass: 397.47232
• Monoisotopic Mass: 397.19026038
• SMILES: n12c(nnc1CCc1ccccc1)CCN(C(=O)c1nc3c(cc1)cccc3)CC2
• Canonical SMILES: O=C(c1ccc2c(n1)cccc2)N1CCn2c(CC1)nnc2CCc1ccccc1
• InChI: InChI=1S/C24H23N5O/c30-24(21-12-11-19-8-4-5-9-20(19)25-21)28-15-14-23-27-26-22(29(23)17-16-28)13-10-18-6-2-1-3-7-18/h1-9,11-12H,10,13-17H2
• InChIKey: RNISIAVWCHRJGH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[3-(2-phenylethyl)-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepine-7-carbonyl]quinoline
• IUPAC Traditional name: 2-[3-(2-phenylethyl)-5H,6H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepine-7-carbonyl]quinoline
• Synonyms: 3-(2-phenylethyl)-7-(quinolin-2-ylcarbonyl)-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): 3.2240627
• LogD (pH = 7.4): 3.2245915
• Log P: 3.2245982
• Molar Refractivity: 116.9804 cm^3
• Polarizability: 45.08333 Å^3
• Polar Surface Area: 63.91 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.12
• LOG S: -3.91
• Polar Surface Area: 63.91 Å^2
• Rotatable Bonds: 4