7-(9H-fluoren-2-ylmethyl)-3-(propan-2-yl)-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepine

• ChemBase ID: 352653
• Molecular Formular: C23H26N4
• Molecular Mass: 358.47934
• Monoisotopic Mass: 358.21574685
• SMILES: n12c(nnc1CCN(Cc1cc3c(c4c(C3)cccc4)cc1)CC2)C(C)C
• Canonical SMILES: CC(c1nnc2n1CCN(CC2)Cc1ccc2c(c1)Cc1c2cccc1)C
• InChI: InChI=1S/C23H26N4/c1-16(2)23-25-24-22-9-10-26(11-12-27(22)23)15-17-7-8-21-19(13-17)14-18-5-3-4-6-20(18)21/h3-8,13,16H,9-12,14-15H2,1-2H3
• InChIKey: LCFWRURGTHQKIZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-(9H-fluoren-2-ylmethyl)-3-(propan-2-yl)-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepine
• IUPAC Traditional name: 7-(9H-fluoren-2-ylmethyl)-3-isopropyl-5H,6H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepine
• Synonyms: 7-(9H-fluoren-2-ylmethyl)-3-isopropyl-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepine

CALCULATED PROPERTIES

JChem

• Acid pKa: 17.70931
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.646075
• LogD (pH = 7.4): 3.4036498
• Log P: 4.054885
• Molar Refractivity: 111.7959 cm^3
• Polarizability: 43.19251 Å^3
• Polar Surface Area: 33.95 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 3.72
• LOG S: -5.3
• Polar Surface Area: 33.95 Å^2
• Rotatable Bonds: 2