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

• ChemBase ID: 610667
• Molecular Formular: C21H24FN5OS
• Molecular Mass: 413.5115632
• Monoisotopic Mass: 413.16855963
• SMILES: n12c(nnc1CCNC(=O)Cc1ccc(F)cc1)CCN(Cc1sccc1)CC2
• Canonical SMILES: O=C(Cc1ccc(cc1)F)NCCc1nnc2n1CCN(CC2)Cc1cccs1
• InChI: InChI=1S/C21H24FN5OS/c22-17-5-3-16(4-6-17)14-21(28)23-9-7-19-24-25-20-8-10-26(11-12-27(19)20)15-18-2-1-13-29-18/h1-6,13H,7-12,14-15H2,(H,23,28)
• InChIKey: WWJVKNOMCXSPBK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.767805
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.60881114
• LogD (pH = 7.4): 1.1649164
• Log P: 2.0672417
• Molar Refractivity: 113.1102 cm^3
• Polarizability: 42.21362 Å^3
• Polar Surface Area: 63.05 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.11
• LOG S: -4.58
• Polar Surface Area: 63.05 Å^2
• Rotatable Bonds: 7