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

• ChemBase ID: 404427
• Molecular Formular: C20H22FN5OS
• Molecular Mass: 399.4849832
• Monoisotopic Mass: 399.15290957
• SMILES: n12c(nnc1CCN(Cc1cscc1)CC2)CNC(=O)Cc1cc(F)ccc1
• Canonical SMILES: O=C(Cc1cccc(c1)F)NCc1nnc2n1CCN(CC2)Cc1cscc1
• InChI: InChI=1S/C20H22FN5OS/c21-17-3-1-2-15(10-17)11-20(27)22-12-19-24-23-18-4-6-25(7-8-26(18)19)13-16-5-9-28-14-16/h1-3,5,9-10,14H,4,6-8,11-13H2,(H,22,27)
• InChIKey: WNRASGOYVLDZRI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3-fluorophenyl)-N-{[7-(thiophen-3-ylmethyl)-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]methyl}acetamide
• IUPAC Traditional name: 2-(3-fluorophenyl)-N-{[7-(thiophen-3-ylmethyl)-5H,6H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]methyl}acetamide
• Synonyms: 2-(3-fluorophenyl)-N-{[7-(3-thienylmethyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]methyl}acetamide

CALCULATED PROPERTIES

JChem

• LogD (pH = 7.4): 1.0263743
• Log P: 1.6977895
• Molar Refractivity: 108.6267 cm^3
• Polarizability: 40.376698 Å^3
• Polar Surface Area: 63.05 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true
• Acid pKa: 12.597733
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.73328507

供应商提供(Chembridge)

• Log P: 1.19
• LOG S: -3.94
• Polar Surface Area: 63.05 Å^2
• Rotatable Bonds: 6
• H Acceptors: 5
• H Donor: 1