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

• ChemBase ID: 367502
• Molecular Formular: C29H28FN5O
• Molecular Mass: 481.5639232
• Monoisotopic Mass: 481.22778876
• SMILES: n12c(nnc1CCNC(=O)c1ccc(cc1)F)CCN(Cc1cc3c(c4c(C3)cccc4)cc1)CC2
• Canonical SMILES: Fc1ccc(cc1)C(=O)NCCc1nnc2n1CCN(CC2)Cc1ccc2c(c1)Cc1c2cccc1
• InChI: InChI=1S/C29H28FN5O/c30-24-8-6-21(7-9-24)29(36)31-13-11-27-32-33-28-12-14-34(15-16-35(27)28)19-20-5-10-26-23(17-20)18-22-3-1-2-4-25(22)26/h1-10,17H,11-16,18-19H2,(H,31,36)
• InChIKey: WUVGZUHJJRCLSD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.760844
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.4909062
• LogD (pH = 7.4): 3.2531552
• Log P: 3.9399686
• Molar Refractivity: 140.9843 cm^3
• Polarizability: 53.43439 Å^3
• Polar Surface Area: 63.05 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: 3.31
• LOG S: -7.27
• Polar Surface Area: 63.05 Å^2
• Rotatable Bonds: 6