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

• ChemBase ID: 542972
• Molecular Formular: C24H28FN5O3
• Molecular Mass: 453.5092232
• Monoisotopic Mass: 453.217618
• SMILES: n12c(nnc1CCNC(=O)Cc1ccc(F)cc1)CCN(Cc1c(c(OC)ccc1)O)CC2
• Canonical SMILES: COc1cccc(c1O)CN1CCn2c(CC1)nnc2CCNC(=O)Cc1ccc(cc1)F
• InChI: InChI=1S/C24H28FN5O3/c1-33-20-4-2-3-18(24(20)32)16-29-12-10-22-28-27-21(30(22)14-13-29)9-11-26-23(31)15-17-5-7-19(25)8-6-17/h2-8,32H,9-16H2,1H3,(H,26,31)
• InChIKey: CWPHIHCQPHKUIL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-fluorophenyl)-N-(2-{7-[(2-hydroxy-3-methoxyphenyl)methyl]-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-[(2-hydroxy-3-methoxyphenyl)methyl]-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-hydroxy-3-methoxybenzyl)-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: 9.34503
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -1.1369474
• LogD (pH = 7.4): 0.6080664
• Log P: 1.3331136
• Molar Refractivity: 124.6644 cm^3
• Polarizability: 46.683277 Å^3
• Polar Surface Area: 92.51 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 2
• Log P: 0.13
• LOG S: -4.13
• Polar Surface Area: 92.51 Å^2
• Rotatable Bonds: 7